2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-chloroquinazolin-4-one

C18H15Cl2N9O — CID 118574347

IUPAC2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-chloroquinazolin-4-one
SMILESCC(Nc1ncnc(N)c1Cl)c1nc2cccc(Cl)c2c(=O)n1-c1cnc(N)cn1
InChIInChI=1S/C18H15Cl2N9O/c1-8(27-16-14(20)15(22)25-7-26-16)17-28-10-4-2-3-9(19)13(10)18(30)29(17)12-6-23-11(21)5-24-12/h2-8H,1H3,(H2,21,23)(H3,22,25,26,27)
InChIKeyZUYRSTSZRRJDEM-UHFFFAOYSA-N
MW444.29 g/mol
LogP2.61
Rot. Bonds4

About 2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-chloroquinazolin-4-one

2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-chloroquinazolin-4-one (PubChem CID 118574347) has the molecular formula C18H15Cl2N9O and a molecular weight of 444.29 g/mol. Its IUPAC name is 2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-chloroquinazolin-4-one.

Molecular Properties

Compound Name2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-chloroquinazolin-4-one
PubChem CID118574347
Molecular FormulaC18H15Cl2N9O
Molecular Weight444.29 g/mol
Exact Mass443.08
IUPAC Name2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-chloroquinazolin-4-one
SMILESCC(Nc1ncnc(N)c1Cl)c1nc2cccc(Cl)c2c(=O)n1-c1cnc(N)cn1
InChIInChI=1S/C18H15Cl2N9O/c1-8(27-16-14(20)15(22)25-7-26-16)17-28-10-4-2-3-9(19)13(10)18(30)29(17)12-6-23-11(21)5-24-12/h2-8H,1H3,(H2,21,23)(H3,22,25,26,27)
InChIKeyZUYRSTSZRRJDEM-UHFFFAOYSA-N
XLogP2.61
TPSA150.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(3-aminopropyl)-5-chloroquinazolin-4-one
CID 118573832
3-(5-amino-1H-pyrazol-3-yl)-5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one
CID 118575288
4-amino-6-[[(1S)-1-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118571566
(5Z)-2-[(1S)-1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-[(Z)-1-chlorobut-2-enylidene]-6-methylidenepyrimidin-4-one
CID 139390884
4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118575555
2-[1-[[6-amino-5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90232924
4-amino-6-[[(1S)-1-[3-(3-amino-2-methylpropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118573628
2-[(1S)-1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-chlorophenyl)quinazolin-4-one
CID 90232572
2-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(1H-pyrazol-4-yl)quinazolin-4-one
CID 175527759
2-[(1S)-1-[(6-amino-5-ethynylpyrimidin-4-yl)amino]ethyl]-5-chloro-3-cyclopropylquinazolin-4-one
CID 118522306
3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide
CID 118571622
2-[(1S)-1-[[5-[2-(3-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90232962

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-chloroquinazolin-4-one?
The IUPAC name of 2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-chloroquinazolin-4-one (CID 118574347) is 2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-chloroquinazolin-4-one.
What is the SMILES notation for 2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-chloroquinazolin-4-one?
The canonical SMILES for 2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-chloroquinazolin-4-one is CC(Nc1ncnc(N)c1Cl)c1nc2cccc(Cl)c2c(=O)n1-c1cnc(N)cn1.
What is the InChIKey of 2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-chloroquinazolin-4-one?
The InChIKey is ZUYRSTSZRRJDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N9O/c1-8(27-16-14(20)15(22)25-7-26-16)17-28-10-4-2-3-9(19)13(10)18(30)29(17)12-6-23-11(21)5-24-12/h2-8H,1H3,(H2,21,23)(H3,22,25,26,27).
What are the key properties of 2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-chloroquinazolin-4-one?
2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-chloroquinazolin-4-one has a molecular weight of 444.29 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-chloroquinazolin-4-one is sourced from PubChem (CID 118574347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).