4-amino-2-(azepan-1-yl)-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-5-carboxamide

C18H21ClFN5O — CID 53490807

IUPAC4-amino-2-(azepan-1-yl)-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-5-carboxamide
SMILESNc1nc(N2CCCCCC2)ncc1C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H21ClFN5O/c19-14-9-12(5-6-15(14)20)10-22-17(26)13-11-23-18(24-16(13)21)25-7-3-1-2-4-8-25/h5-6,9,11H,1-4,7-8,10H2,(H,22,26)(H2,21,23,24)
InChIKeyZEYGRTSZKVXUHB-UHFFFAOYSA-N
MW377.85 g/mol
LogP3.16
Rot. Bonds4

About 4-amino-2-(azepan-1-yl)-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-5-carboxamide

4-amino-2-(azepan-1-yl)-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-5-carboxamide (PubChem CID 53490807) has the molecular formula C18H21ClFN5O and a molecular weight of 377.85 g/mol. Its IUPAC name is 4-amino-2-(azepan-1-yl)-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-(azepan-1-yl)-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-5-carboxamide
PubChem CID53490807
Molecular FormulaC18H21ClFN5O
Molecular Weight377.85 g/mol
Exact Mass377.14
IUPAC Name4-amino-2-(azepan-1-yl)-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-5-carboxamide
SMILESNc1nc(N2CCCCCC2)ncc1C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H21ClFN5O/c19-14-9-12(5-6-15(14)20)10-22-17(26)13-11-23-18(24-16(13)21)25-7-3-1-2-4-8-25/h5-6,9,11H,1-4,7-8,10H2,(H,22,26)(H2,21,23,24)
InChIKeyZEYGRTSZKVXUHB-UHFFFAOYSA-N
XLogP3.16
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(azepan-1-yl)-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-2-(azepan-1-yl)-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-5-carboxamide (CID 53490807) is 4-amino-2-(azepan-1-yl)-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-2-(azepan-1-yl)-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-2-(azepan-1-yl)-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-5-carboxamide is Nc1nc(N2CCCCCC2)ncc1C(=O)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 4-amino-2-(azepan-1-yl)-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-5-carboxamide?
The InChIKey is ZEYGRTSZKVXUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN5O/c19-14-9-12(5-6-15(14)20)10-22-17(26)13-11-23-18(24-16(13)21)25-7-3-1-2-4-8-25/h5-6,9,11H,1-4,7-8,10H2,(H,22,26)(H2,21,23,24).
What are the key properties of 4-amino-2-(azepan-1-yl)-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-5-carboxamide?
4-amino-2-(azepan-1-yl)-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-5-carboxamide has a molecular weight of 377.85 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(azepan-1-yl)-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 53490807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).