2-butyl-3-[4-(1H-pyrrol-3-ylamino)phenyl]pyrido[1,2-a]pyrimidin-4-one

C22H22N4O — CID 141214870

IUPAC2-butyl-3-[4-(1H-pyrrol-3-ylamino)phenyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCCCc1nc2ccccn2c(=O)c1-c1ccc(Nc2cc[nH]c2)cc1
InChIInChI=1S/C22H22N4O/c1-2-3-6-19-21(22(27)26-14-5-4-7-20(26)25-19)16-8-10-17(11-9-16)24-18-12-13-23-15-18/h4-5,7-15,23-24H,2-3,6H2,1H3
InChIKeyBBGNGBSAVVDLSH-UHFFFAOYSA-N
MW358.45 g/mol
LogP4.78
Rot. Bonds6

About 2-butyl-3-[4-(1H-pyrrol-3-ylamino)phenyl]pyrido[1,2-a]pyrimidin-4-one

2-butyl-3-[4-(1H-pyrrol-3-ylamino)phenyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 141214870) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 2-butyl-3-[4-(1H-pyrrol-3-ylamino)phenyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-butyl-3-[4-(1H-pyrrol-3-ylamino)phenyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID141214870
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name2-butyl-3-[4-(1H-pyrrol-3-ylamino)phenyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCCCc1nc2ccccn2c(=O)c1-c1ccc(Nc2cc[nH]c2)cc1
InChIInChI=1S/C22H22N4O/c1-2-3-6-19-21(22(27)26-14-5-4-7-20(26)25-19)16-8-10-17(11-9-16)24-18-12-13-23-15-18/h4-5,7-15,23-24H,2-3,6H2,1H3
InChIKeyBBGNGBSAVVDLSH-UHFFFAOYSA-N
XLogP4.78
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[4-(1H-pyrrol-3-ylamino)phenyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-butyl-3-[4-(1H-pyrrol-3-ylamino)phenyl]pyrido[1,2-a]pyrimidin-4-one (CID 141214870) is 2-butyl-3-[4-(1H-pyrrol-3-ylamino)phenyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-butyl-3-[4-(1H-pyrrol-3-ylamino)phenyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-butyl-3-[4-(1H-pyrrol-3-ylamino)phenyl]pyrido[1,2-a]pyrimidin-4-one is CCCCc1nc2ccccn2c(=O)c1-c1ccc(Nc2cc[nH]c2)cc1.
What is the InChIKey of 2-butyl-3-[4-(1H-pyrrol-3-ylamino)phenyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is BBGNGBSAVVDLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-2-3-6-19-21(22(27)26-14-5-4-7-20(26)25-19)16-8-10-17(11-9-16)24-18-12-13-23-15-18/h4-5,7-15,23-24H,2-3,6H2,1H3.
What are the key properties of 2-butyl-3-[4-(1H-pyrrol-3-ylamino)phenyl]pyrido[1,2-a]pyrimidin-4-one?
2-butyl-3-[4-(1H-pyrrol-3-ylamino)phenyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 358.45 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[4-(1H-pyrrol-3-ylamino)phenyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 141214870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).