1-[2-[2-[2-[(6-acetyl-3-pyridinyl)methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-(5-amino-2-pyridinyl)ethanone;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane

C49H54Cl3N9O4 — CID 159534235

IUPAC1-[2-[2-[2-[(6-acetyl-3-pyridinyl)methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-(5-amino-2-pyridinyl)ethanone;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane
SMILESC.C.CC(=O)c1ccc(Cc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cn1.CC(=O)c1ccc(N)cn1.NC(=O)C1(c2ccccc2CCc2nc(Cl)ncc2Cl)CC1
InChIInChI=1S/C24H23ClN4O2.C16H15Cl2N3O.C7H8N2O.2CH4/c1-15(30)20-8-6-16(13-27-20)12-22-28-14-19(25)21(29-22)9-7-17-4-2-3-5-18(17)24(10-11-24)23(26)31;17-12-9-20-15(18)21-13(12)6-5-10-3-1-2-4-11(10)16(7-8-16)14(19)22;1-5(10)7-3-2-6(8)4-9-7;;/h2-6,8,13-14H,7,9-12H2,1H3,(H2,26,31);1-4,9H,5-8H2,(H2,19,22);2-4H,8H2,1H3;2*1H4
InChIKeyMDJQHIKZMGLKIT-UHFFFAOYSA-N
MW939.39 g/mol
LogP8.84
Rot. Bonds14

About 1-[2-[2-[2-[(6-acetyl-3-pyridinyl)methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-(5-amino-2-pyridinyl)ethanone;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane

1-[2-[2-[2-[(6-acetyl-3-pyridinyl)methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-(5-amino-2-pyridinyl)ethanone;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane (PubChem CID 159534235) has the molecular formula C49H54Cl3N9O4 and a molecular weight of 939.39 g/mol. Its IUPAC name is 1-[2-[2-[2-[(6-acetyl-3-pyridinyl)methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-(5-amino-2-pyridinyl)ethanone;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane.

Molecular Properties

Compound Name1-[2-[2-[2-[(6-acetyl-3-pyridinyl)methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-(5-amino-2-pyridinyl)ethanone;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane
PubChem CID159534235
Molecular FormulaC49H54Cl3N9O4
Molecular Weight939.39 g/mol
Exact Mass937.34
IUPAC Name1-[2-[2-[2-[(6-acetyl-3-pyridinyl)methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-(5-amino-2-pyridinyl)ethanone;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane
SMILESC.C.CC(=O)c1ccc(Cc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cn1.CC(=O)c1ccc(N)cn1.NC(=O)C1(c2ccccc2CCc2nc(Cl)ncc2Cl)CC1
InChIInChI=1S/C24H23ClN4O2.C16H15Cl2N3O.C7H8N2O.2CH4/c1-15(30)20-8-6-16(13-27-20)12-22-28-14-19(25)21(29-22)9-7-17-4-2-3-5-18(17)24(10-11-24)23(26)31;17-12-9-20-15(18)21-13(12)6-5-10-3-1-2-4-11(10)16(7-8-16)14(19)22;1-5(10)7-3-2-6(8)4-9-7;;/h2-6,8,13-14H,7,9-12H2,1H3,(H2,26,31);1-4,9H,5-8H2,(H2,19,22);2-4H,8H2,1H3;2*1H4
InChIKeyMDJQHIKZMGLKIT-UHFFFAOYSA-N
XLogP8.84
TPSA223.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.39
LogP ≤ 58.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[2-[2-[2-[(6-acetyl-3-pyridinyl)methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-(5-amino-2-pyridinyl)ethanone;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[(6-acetyl-3-pyridinyl)methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-(5-amino-2-pyridinyl)ethanone;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane?
The IUPAC name of 1-[2-[2-[2-[(6-acetyl-3-pyridinyl)methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-(5-amino-2-pyridinyl)ethanone;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane (CID 159534235) is 1-[2-[2-[2-[(6-acetyl-3-pyridinyl)methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-(5-amino-2-pyridinyl)ethanone;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane.
What is the SMILES notation for 1-[2-[2-[2-[(6-acetyl-3-pyridinyl)methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-(5-amino-2-pyridinyl)ethanone;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane?
The canonical SMILES for 1-[2-[2-[2-[(6-acetyl-3-pyridinyl)methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-(5-amino-2-pyridinyl)ethanone;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane is C.C.CC(=O)c1ccc(Cc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cn1.CC(=O)c1ccc(N)cn1.NC(=O)C1(c2ccccc2CCc2nc(Cl)ncc2Cl)CC1.
What is the InChIKey of 1-[2-[2-[2-[(6-acetyl-3-pyridinyl)methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-(5-amino-2-pyridinyl)ethanone;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane?
The InChIKey is MDJQHIKZMGLKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2.C16H15Cl2N3O.C7H8N2O.2CH4/c1-15(30)20-8-6-16(13-27-20)12-22-28-14-19(25)21(29-22)9-7-17-4-2-3-5-18(17)24(10-11-24)23(26)31;17-12-9-20-15(18)21-13(12)6-5-10-3-1-2-4-11(10)16(7-8-16)14(19)22;1-5(10)7-3-2-6(8)4-9-7;;/h2-6,8,13-14H,7,9-12H2,1H3,(H2,26,31);1-4,9H,5-8H2,(H2,19,22);2-4H,8H2,1H3;2*1H4.
What are the key properties of 1-[2-[2-[2-[(6-acetyl-3-pyridinyl)methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-(5-amino-2-pyridinyl)ethanone;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane?
1-[2-[2-[2-[(6-acetyl-3-pyridinyl)methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-(5-amino-2-pyridinyl)ethanone;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane has a molecular weight of 939.39 g/mol, XLogP of 8.84, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[(6-acetyl-3-pyridinyl)methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-(5-amino-2-pyridinyl)ethanone;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane is sourced from PubChem (CID 159534235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).