formic acid;2-[2-[(6-propan-2-ylpyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one

C18H21N5O3 — CID 154916800

IUPACformic acid;2-[2-[(6-propan-2-ylpyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one
SMILESCC(C)c1cc(NCCc2nc3ccccc3c(=O)[nH]2)ncn1.O=CO
InChIInChI=1S/C17H19N5O.CH2O2/c1-11(2)14-9-16(20-10-19-14)18-8-7-15-21-13-6-4-3-5-12(13)17(23)22-15;2-1-3/h3-6,9-11H,7-8H2,1-2H3,(H,18,19,20)(H,21,22,23);1H,(H,2,3)
InChIKeyJBXLNWZNXPWSDK-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.19
Rot. Bonds5

About formic acid;2-[2-[(6-propan-2-ylpyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one

formic acid;2-[2-[(6-propan-2-ylpyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one (PubChem CID 154916800) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is formic acid;2-[2-[(6-propan-2-ylpyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Nameformic acid;2-[2-[(6-propan-2-ylpyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one
PubChem CID154916800
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Nameformic acid;2-[2-[(6-propan-2-ylpyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one
SMILESCC(C)c1cc(NCCc2nc3ccccc3c(=O)[nH]2)ncn1.O=CO
InChIInChI=1S/C17H19N5O.CH2O2/c1-11(2)14-9-16(20-10-19-14)18-8-7-15-21-13-6-4-3-5-12(13)17(23)22-15;2-1-3/h3-6,9-11H,7-8H2,1-2H3,(H,18,19,20)(H,21,22,23);1H,(H,2,3)
InChIKeyJBXLNWZNXPWSDK-UHFFFAOYSA-N
XLogP2.19
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[2-(1,3-thiazolidin-5-ylidenemethyl)pyrimidin-4-yl]amino]ethyl]-3H-quinazolin-4-one
CID 137072838
2-methyl-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]-3-pyrazol-1-ylpropanamide
CID 137196556
4-(4-oxo-3H-quinazolin-2-yl)-N-(3-propan-2-ylphenyl)butanamide
CID 135888514
2-[2-[(2-methyl-5-propylpyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one
CID 137314025
(5Z)-5-[[4-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 136999977
3-methyl-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
CID 136767873
N-[(2S)-1-aminopropan-2-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137024790
2-[2-[[5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino]ethyl]-3H-quinazolin-4-one
CID 135915486
(2R)-2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]acetamide
CID 136822789
4-(4-oxo-3H-quinazolin-2-yl)-N-[(2,4,6-trimethylphenyl)methyl]butanamide
CID 137285634
4-methoxy-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
CID 136767880
[2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831605

Frequently Asked Questions

What is the IUPAC name of formic acid;2-[2-[(6-propan-2-ylpyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one?
The IUPAC name of formic acid;2-[2-[(6-propan-2-ylpyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one (CID 154916800) is formic acid;2-[2-[(6-propan-2-ylpyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for formic acid;2-[2-[(6-propan-2-ylpyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for formic acid;2-[2-[(6-propan-2-ylpyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one is CC(C)c1cc(NCCc2nc3ccccc3c(=O)[nH]2)ncn1.O=CO.
What is the InChIKey of formic acid;2-[2-[(6-propan-2-ylpyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one?
The InChIKey is JBXLNWZNXPWSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O.CH2O2/c1-11(2)14-9-16(20-10-19-14)18-8-7-15-21-13-6-4-3-5-12(13)17(23)22-15;2-1-3/h3-6,9-11H,7-8H2,1-2H3,(H,18,19,20)(H,21,22,23);1H,(H,2,3).
What are the key properties of formic acid;2-[2-[(6-propan-2-ylpyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one?
formic acid;2-[2-[(6-propan-2-ylpyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one has a molecular weight of 355.40 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-[2-[(6-propan-2-ylpyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 154916800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).