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

C17H19Cl2N7O — CID 118573832

IUPAC2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(3-aminopropyl)-5-chloroquinazolin-4-one
SMILESCC(Nc1ncnc(N)c1Cl)c1nc2cccc(Cl)c2c(=O)n1CCCN
InChIInChI=1S/C17H19Cl2N7O/c1-9(24-15-13(19)14(21)22-8-23-15)16-25-11-5-2-4-10(18)12(11)17(27)26(16)7-3-6-20/h2,4-5,8-9H,3,6-7,20H2,1H3,(H3,21,22,23,24)
InChIKeyFFNONERUNZLELQ-UHFFFAOYSA-N
MW408.29 g/mol
LogP2.60
Rot. Bonds6

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

2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(3-aminopropyl)-5-chloroquinazolin-4-one (PubChem CID 118573832) has the molecular formula C17H19Cl2N7O and a molecular weight of 408.29 g/mol. Its IUPAC name is 2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(3-aminopropyl)-5-chloroquinazolin-4-one.

Molecular Properties

Compound Name2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(3-aminopropyl)-5-chloroquinazolin-4-one
PubChem CID118573832
Molecular FormulaC17H19Cl2N7O
Molecular Weight408.29 g/mol
Exact Mass407.10
IUPAC Name2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(3-aminopropyl)-5-chloroquinazolin-4-one
SMILESCC(Nc1ncnc(N)c1Cl)c1nc2cccc(Cl)c2c(=O)n1CCCN
InChIInChI=1S/C17H19Cl2N7O/c1-9(24-15-13(19)14(21)22-8-23-15)16-25-11-5-2-4-10(18)12(11)17(27)26(16)7-3-6-20/h2,4-5,8-9H,3,6-7,20H2,1H3,(H3,21,22,23,24)
InChIKeyFFNONERUNZLELQ-UHFFFAOYSA-N
XLogP2.60
TPSA124.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(3-aminopropyl)-5-chloroquinazolin-4-one with MolForge

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Related Compounds

2,4-diamino-6-[[(1R)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118573963
4-amino-6-[1-[3-(3-aminopropyl)-5-methyl-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118573769
2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-chloroquinazolin-4-one
CID 118574347
4-amino-6-[[(1S)-1-[3-(3-amino-2-methylpropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118573628
3-amino-N-[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]pyrazine-2-carboxamide
CID 118573646
3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]propylcarbamic acid
CID 118574265
2,4-diamino-6-[1-[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118573804
4-amino-6-[[(1S)-1-[3-(4-aminobutan-2-yl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118573675
2,4-diamino-6-[1-[5-chloro-4-oxo-3-[3-(pyrimidin-2-ylamino)propyl]quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118573746
2,4-diamino-6-[[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile
CID 118573718
2-[(1S)-1-[(6-amino-5-ethynylpyrimidin-4-yl)amino]ethyl]-5-chloro-3-cyclopropylquinazolin-4-one
CID 118522306
4-amino-6-[1-[5-chloro-3-(1-methylpiperidin-4-yl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118572588

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(3-aminopropyl)-5-chloroquinazolin-4-one?
The IUPAC name of 2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(3-aminopropyl)-5-chloroquinazolin-4-one (CID 118573832) is 2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(3-aminopropyl)-5-chloroquinazolin-4-one.
What is the SMILES notation for 2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(3-aminopropyl)-5-chloroquinazolin-4-one?
The canonical SMILES for 2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(3-aminopropyl)-5-chloroquinazolin-4-one is CC(Nc1ncnc(N)c1Cl)c1nc2cccc(Cl)c2c(=O)n1CCCN.
What is the InChIKey of 2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(3-aminopropyl)-5-chloroquinazolin-4-one?
The InChIKey is FFNONERUNZLELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N7O/c1-9(24-15-13(19)14(21)22-8-23-15)16-25-11-5-2-4-10(18)12(11)17(27)26(16)7-3-6-20/h2,4-5,8-9H,3,6-7,20H2,1H3,(H3,21,22,23,24).
What are the key properties of 2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(3-aminopropyl)-5-chloroquinazolin-4-one?
2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(3-aminopropyl)-5-chloroquinazolin-4-one has a molecular weight of 408.29 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(3-aminopropyl)-5-chloroquinazolin-4-one is sourced from PubChem (CID 118573832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).