4-(azetidin-1-yl)-2-(3-chloroanilino)-N-(cyclobutylmethyl)pyrimidine-5-carboxamide

C19H22ClN5O — CID 44528748

IUPAC4-(azetidin-1-yl)-2-(3-chloroanilino)-N-(cyclobutylmethyl)pyrimidine-5-carboxamide
SMILESO=C(NCC1CCC1)c1cnc(Nc2cccc(Cl)c2)nc1N1CCC1
InChIInChI=1S/C19H22ClN5O/c20-14-6-2-7-15(10-14)23-19-22-12-16(17(24-19)25-8-3-9-25)18(26)21-11-13-4-1-5-13/h2,6-7,10,12-13H,1,3-5,8-9,11H2,(H,21,26)(H,22,23,24)
InChIKeyUYSCOVPQQYWNTE-UHFFFAOYSA-N
MW371.87 g/mol
LogP3.61
Rot. Bonds6

About 4-(azetidin-1-yl)-2-(3-chloroanilino)-N-(cyclobutylmethyl)pyrimidine-5-carboxamide

4-(azetidin-1-yl)-2-(3-chloroanilino)-N-(cyclobutylmethyl)pyrimidine-5-carboxamide (PubChem CID 44528748) has the molecular formula C19H22ClN5O and a molecular weight of 371.87 g/mol. Its IUPAC name is 4-(azetidin-1-yl)-2-(3-chloroanilino)-N-(cyclobutylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(azetidin-1-yl)-2-(3-chloroanilino)-N-(cyclobutylmethyl)pyrimidine-5-carboxamide
PubChem CID44528748
Molecular FormulaC19H22ClN5O
Molecular Weight371.87 g/mol
Exact Mass371.15
IUPAC Name4-(azetidin-1-yl)-2-(3-chloroanilino)-N-(cyclobutylmethyl)pyrimidine-5-carboxamide
SMILESO=C(NCC1CCC1)c1cnc(Nc2cccc(Cl)c2)nc1N1CCC1
InChIInChI=1S/C19H22ClN5O/c20-14-6-2-7-15(10-14)23-19-22-12-16(17(24-19)25-8-3-9-25)18(26)21-11-13-4-1-5-13/h2,6-7,10,12-13H,1,3-5,8-9,11H2,(H,21,26)(H,22,23,24)
InChIKeyUYSCOVPQQYWNTE-UHFFFAOYSA-N
XLogP3.61
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-1-yl)-2-(3-chloroanilino)-N-(cyclobutylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-(azetidin-1-yl)-2-(3-chloroanilino)-N-(cyclobutylmethyl)pyrimidine-5-carboxamide (CID 44528748) is 4-(azetidin-1-yl)-2-(3-chloroanilino)-N-(cyclobutylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(azetidin-1-yl)-2-(3-chloroanilino)-N-(cyclobutylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-(azetidin-1-yl)-2-(3-chloroanilino)-N-(cyclobutylmethyl)pyrimidine-5-carboxamide is O=C(NCC1CCC1)c1cnc(Nc2cccc(Cl)c2)nc1N1CCC1.
What is the InChIKey of 4-(azetidin-1-yl)-2-(3-chloroanilino)-N-(cyclobutylmethyl)pyrimidine-5-carboxamide?
The InChIKey is UYSCOVPQQYWNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O/c20-14-6-2-7-15(10-14)23-19-22-12-16(17(24-19)25-8-3-9-25)18(26)21-11-13-4-1-5-13/h2,6-7,10,12-13H,1,3-5,8-9,11H2,(H,21,26)(H,22,23,24).
What are the key properties of 4-(azetidin-1-yl)-2-(3-chloroanilino)-N-(cyclobutylmethyl)pyrimidine-5-carboxamide?
4-(azetidin-1-yl)-2-(3-chloroanilino)-N-(cyclobutylmethyl)pyrimidine-5-carboxamide has a molecular weight of 371.87 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-1-yl)-2-(3-chloroanilino)-N-(cyclobutylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 44528748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).