6-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[1-(methylamino)ethenyl]-4H-quinazolin-2-one

C22H29ClN8O — CID 167637452

IUPAC6-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[1-(methylamino)ethenyl]-4H-quinazolin-2-one
SMILESC=C(NC)N1Cc2cc(Nc3nc(N4CCN(CC)CC4)ncc3Cl)ccc2N(C)C1=O
InChIInChI=1S/C22H29ClN8O/c1-5-29-8-10-30(11-9-29)21-25-13-18(23)20(27-21)26-17-6-7-19-16(12-17)14-31(15(2)24-3)22(32)28(19)4/h6-7,12-13,24H,2,5,8-11,14H2,1,3-4H3,(H,25,26,27)
InChIKeyFECVWVVUVVCOBK-UHFFFAOYSA-N
MW456.98 g/mol
LogP3.08
Rot. Bonds6

About 6-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[1-(methylamino)ethenyl]-4H-quinazolin-2-one

6-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[1-(methylamino)ethenyl]-4H-quinazolin-2-one (PubChem CID 167637452) has the molecular formula C22H29ClN8O and a molecular weight of 456.98 g/mol. Its IUPAC name is 6-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[1-(methylamino)ethenyl]-4H-quinazolin-2-one.

Molecular Properties

Compound Name6-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[1-(methylamino)ethenyl]-4H-quinazolin-2-one
PubChem CID167637452
Molecular FormulaC22H29ClN8O
Molecular Weight456.98 g/mol
Exact Mass456.22
IUPAC Name6-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[1-(methylamino)ethenyl]-4H-quinazolin-2-one
SMILESC=C(NC)N1Cc2cc(Nc3nc(N4CCN(CC)CC4)ncc3Cl)ccc2N(C)C1=O
InChIInChI=1S/C22H29ClN8O/c1-5-29-8-10-30(11-9-29)21-25-13-18(23)20(27-21)26-17-6-7-19-16(12-17)14-31(15(2)24-3)22(32)28(19)4/h6-7,12-13,24H,2,5,8-11,14H2,1,3-4H3,(H,25,26,27)
InChIKeyFECVWVVUVVCOBK-UHFFFAOYSA-N
XLogP3.08
TPSA79.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.98
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[1-(methylamino)ethenyl]-4H-quinazolin-2-one?
The IUPAC name of 6-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[1-(methylamino)ethenyl]-4H-quinazolin-2-one (CID 167637452) is 6-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[1-(methylamino)ethenyl]-4H-quinazolin-2-one.
What is the SMILES notation for 6-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[1-(methylamino)ethenyl]-4H-quinazolin-2-one?
The canonical SMILES for 6-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[1-(methylamino)ethenyl]-4H-quinazolin-2-one is C=C(NC)N1Cc2cc(Nc3nc(N4CCN(CC)CC4)ncc3Cl)ccc2N(C)C1=O.
What is the InChIKey of 6-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[1-(methylamino)ethenyl]-4H-quinazolin-2-one?
The InChIKey is FECVWVVUVVCOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN8O/c1-5-29-8-10-30(11-9-29)21-25-13-18(23)20(27-21)26-17-6-7-19-16(12-17)14-31(15(2)24-3)22(32)28(19)4/h6-7,12-13,24H,2,5,8-11,14H2,1,3-4H3,(H,25,26,27).
What are the key properties of 6-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[1-(methylamino)ethenyl]-4H-quinazolin-2-one?
6-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[1-(methylamino)ethenyl]-4H-quinazolin-2-one has a molecular weight of 456.98 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[1-(methylamino)ethenyl]-4H-quinazolin-2-one is sourced from PubChem (CID 167637452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).