1-[2-[2-[5-chloro-2-(pyridazin-4-ylmethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;pyridazin-4-amine

C43H48Cl3N11O2 — CID 158556214

IUPAC1-[2-[2-[5-chloro-2-(pyridazin-4-ylmethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;pyridazin-4-amine
SMILESC.C.NC(=O)C1(c2ccccc2CCc2nc(Cc3ccnnc3)ncc2Cl)CC1.NC(=O)C1(c2ccccc2CCc2nc(Cl)ncc2Cl)CC1.Nc1ccnnc1
InChIInChI=1S/C21H20ClN5O.C16H15Cl2N3O.C4H5N3.2CH4/c22-17-13-24-19(11-14-7-10-25-26-12-14)27-18(17)6-5-15-3-1-2-4-16(15)21(8-9-21)20(23)28;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;5-4-1-2-6-7-3-4;;/h1-4,7,10,12-13H,5-6,8-9,11H2,(H2,23,28);1-4,9H,5-8H2,(H2,19,22);1-3H,(H2,5,6);2*1H4
InChIKeyHQIFGJPYZKOUKZ-UHFFFAOYSA-N
MW857.29 g/mol
LogP7.23
Rot. Bonds12

About 1-[2-[2-[5-chloro-2-(pyridazin-4-ylmethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;pyridazin-4-amine

1-[2-[2-[5-chloro-2-(pyridazin-4-ylmethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;pyridazin-4-amine (PubChem CID 158556214) has the molecular formula C43H48Cl3N11O2 and a molecular weight of 857.29 g/mol. Its IUPAC name is 1-[2-[2-[5-chloro-2-(pyridazin-4-ylmethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;pyridazin-4-amine.

Molecular Properties

Compound Name1-[2-[2-[5-chloro-2-(pyridazin-4-ylmethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;pyridazin-4-amine
PubChem CID158556214
Molecular FormulaC43H48Cl3N11O2
Molecular Weight857.29 g/mol
Exact Mass855.31
IUPAC Name1-[2-[2-[5-chloro-2-(pyridazin-4-ylmethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;pyridazin-4-amine
SMILESC.C.NC(=O)C1(c2ccccc2CCc2nc(Cc3ccnnc3)ncc2Cl)CC1.NC(=O)C1(c2ccccc2CCc2nc(Cl)ncc2Cl)CC1.Nc1ccnnc1
InChIInChI=1S/C21H20ClN5O.C16H15Cl2N3O.C4H5N3.2CH4/c22-17-13-24-19(11-14-7-10-25-26-12-14)27-18(17)6-5-15-3-1-2-4-16(15)21(8-9-21)20(23)28;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;5-4-1-2-6-7-3-4;;/h1-4,7,10,12-13H,5-6,8-9,11H2,(H2,23,28);1-4,9H,5-8H2,(H2,19,22);1-3H,(H2,5,6);2*1H4
InChIKeyHQIFGJPYZKOUKZ-UHFFFAOYSA-N
XLogP7.23
TPSA215.32 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.29
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[2-[2-[5-chloro-2-(pyridazin-4-ylmethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;pyridazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[5-chloro-2-(pyridazin-4-ylmethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;pyridazin-4-amine?
The IUPAC name of 1-[2-[2-[5-chloro-2-(pyridazin-4-ylmethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;pyridazin-4-amine (CID 158556214) is 1-[2-[2-[5-chloro-2-(pyridazin-4-ylmethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;pyridazin-4-amine.
What is the SMILES notation for 1-[2-[2-[5-chloro-2-(pyridazin-4-ylmethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;pyridazin-4-amine?
The canonical SMILES for 1-[2-[2-[5-chloro-2-(pyridazin-4-ylmethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;pyridazin-4-amine is C.C.NC(=O)C1(c2ccccc2CCc2nc(Cc3ccnnc3)ncc2Cl)CC1.NC(=O)C1(c2ccccc2CCc2nc(Cl)ncc2Cl)CC1.Nc1ccnnc1.
What is the InChIKey of 1-[2-[2-[5-chloro-2-(pyridazin-4-ylmethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;pyridazin-4-amine?
The InChIKey is HQIFGJPYZKOUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O.C16H15Cl2N3O.C4H5N3.2CH4/c22-17-13-24-19(11-14-7-10-25-26-12-14)27-18(17)6-5-15-3-1-2-4-16(15)21(8-9-21)20(23)28;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;5-4-1-2-6-7-3-4;;/h1-4,7,10,12-13H,5-6,8-9,11H2,(H2,23,28);1-4,9H,5-8H2,(H2,19,22);1-3H,(H2,5,6);2*1H4.
What are the key properties of 1-[2-[2-[5-chloro-2-(pyridazin-4-ylmethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;pyridazin-4-amine?
1-[2-[2-[5-chloro-2-(pyridazin-4-ylmethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;pyridazin-4-amine has a molecular weight of 857.29 g/mol, XLogP of 7.23, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[5-chloro-2-(pyridazin-4-ylmethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide;methane;pyridazin-4-amine is sourced from PubChem (CID 158556214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).