2,4-diamino-6-[[(1R)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

C18H20ClN9O — CID 118573963

IUPAC2,4-diamino-6-[[(1R)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1CCCN
InChIInChI=1S/C18H20ClN9O/c1-9(24-15-10(8-21)14(22)26-18(23)27-15)16-25-12-5-2-4-11(19)13(12)17(29)28(16)7-3-6-20/h2,4-5,9H,3,6-7,20H2,1H3,(H5,22,23,24,26,27)/t9-/m1/s1
InChIKeyYXEXLSYLPLWISV-SECBINFHSA-N
MW413.87 g/mol
LogP1.40
Rot. Bonds6

About 2,4-diamino-6-[[(1R)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[(1R)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118573963) has the molecular formula C18H20ClN9O and a molecular weight of 413.87 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1R)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1R)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID118573963
Molecular FormulaC18H20ClN9O
Molecular Weight413.87 g/mol
Exact Mass413.15
IUPAC Name2,4-diamino-6-[[(1R)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1CCCN
InChIInChI=1S/C18H20ClN9O/c1-9(24-15-10(8-21)14(22)26-18(23)27-15)16-25-12-5-2-4-11(19)13(12)17(29)28(16)7-3-6-20/h2,4-5,9H,3,6-7,20H2,1H3,(H5,22,23,24,26,27)/t9-/m1/s1
InChIKeyYXEXLSYLPLWISV-SECBINFHSA-N
XLogP1.40
TPSA174.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2,4-diamino-6-[1-[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118573804
2,4-diamino-6-[[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile
CID 118573718
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-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(3-aminopropyl)-5-chloroquinazolin-4-one
CID 118573832
4-amino-6-[1-[3-(3-aminopropyl)-5-methyl-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118573769
2,4-diamino-6-[1-[5-chloro-4-oxo-3-(1H-pyrrol-2-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118576116
4-amino-6-[[(1S)-1-[3-(3-amino-2-methylpropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118573628
2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118572471
2,4-diamino-6-[[(1S)-1-[5-chloro-3-[3-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90234935
2,4-diamino-6-[[(S)-[5-chloro-3-[3-(cyclobutylamino)propyl]-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
CID 118573755
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-[[(1S)-1-[5-chloro-4-oxo-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118572160

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1R)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1R)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 118573963) is 2,4-diamino-6-[[(1R)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(1R)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1R)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1CCCN.
What is the InChIKey of 2,4-diamino-6-[[(1R)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is YXEXLSYLPLWISV-SECBINFHSA-N. The full InChI is InChI=1S/C18H20ClN9O/c1-9(24-15-10(8-21)14(22)26-18(23)27-15)16-25-12-5-2-4-11(19)13(12)17(29)28(16)7-3-6-20/h2,4-5,9H,3,6-7,20H2,1H3,(H5,22,23,24,26,27)/t9-/m1/s1.
What are the key properties of 2,4-diamino-6-[[(1R)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1R)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 413.87 g/mol, XLogP of 1.40, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(1R)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118573963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).