1-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[5-chloro-2-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide

C51H55Cl2N7O2 — CID 159904574

IUPAC1-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[5-chloro-2-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
SMILESCC(C)c1ccc(Cc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cc1.CC(N)c1ccc(Cc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cc1
InChIInChI=1S/C26H28ClN3O.C25H27ClN4O/c1-17(2)19-9-7-18(8-10-19)15-24-29-16-22(27)23(30-24)12-11-20-5-3-4-6-21(20)26(13-14-26)25(28)31;1-16(27)18-8-6-17(7-9-18)14-23-29-15-21(26)22(30-23)11-10-19-4-2-3-5-20(19)25(12-13-25)24(28)31/h3-10,16-17H,11-15H2,1-2H3,(H2,28,31);2-9,15-16H,10-14,27H2,1H3,(H2,28,31)
InChIKeyNWKDDOYROHFSNG-UHFFFAOYSA-N
MW868.95 g/mol
LogP9.19
Rot. Bonds16

About 1-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[5-chloro-2-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide

1-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[5-chloro-2-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 159904574) has the molecular formula C51H55Cl2N7O2 and a molecular weight of 868.95 g/mol. Its IUPAC name is 1-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[5-chloro-2-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[5-chloro-2-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
PubChem CID159904574
Molecular FormulaC51H55Cl2N7O2
Molecular Weight868.95 g/mol
Exact Mass867.38
IUPAC Name1-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[5-chloro-2-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
SMILESCC(C)c1ccc(Cc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cc1.CC(N)c1ccc(Cc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cc1
InChIInChI=1S/C26H28ClN3O.C25H27ClN4O/c1-17(2)19-9-7-18(8-10-19)15-24-29-16-22(27)23(30-24)12-11-20-5-3-4-6-21(20)26(13-14-26)25(28)31;1-16(27)18-8-6-17(7-9-18)14-23-29-15-21(26)22(30-23)11-10-19-4-2-3-5-20(19)25(12-13-25)24(28)31/h3-10,16-17H,11-15H2,1-2H3,(H2,28,31);2-9,15-16H,10-14,27H2,1H3,(H2,28,31)
InChIKeyNWKDDOYROHFSNG-UHFFFAOYSA-N
XLogP9.19
TPSA163.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.95
LogP ≤ 59.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[5-chloro-2-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[5-chloro-2-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[5-chloro-2-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (CID 159904574) is 1-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[5-chloro-2-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[5-chloro-2-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[5-chloro-2-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is CC(C)c1ccc(Cc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cc1.CC(N)c1ccc(Cc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cc1.
What is the InChIKey of 1-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[5-chloro-2-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is NWKDDOYROHFSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O.C25H27ClN4O/c1-17(2)19-9-7-18(8-10-19)15-24-29-16-22(27)23(30-24)12-11-20-5-3-4-6-21(20)26(13-14-26)25(28)31;1-16(27)18-8-6-17(7-9-18)14-23-29-15-21(26)22(30-23)11-10-19-4-2-3-5-20(19)25(12-13-25)24(28)31/h3-10,16-17H,11-15H2,1-2H3,(H2,28,31);2-9,15-16H,10-14,27H2,1H3,(H2,28,31).
What are the key properties of 1-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[5-chloro-2-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
1-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[5-chloro-2-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 868.95 g/mol, XLogP of 9.19, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[[4-(1-aminoethyl)phenyl]methyl]-5-chloropyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[5-chloro-2-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 159904574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).