2,4-diamino-6-[1-(5,8-difluoro-4-oxo-3H-quinazolin-2-yl)propylamino]pyrimidine-5-carbonitrile

C16H14F2N8O — CID 136608170

IUPAC2,4-diamino-6-[1-(5,8-difluoro-4-oxo-3H-quinazolin-2-yl)propylamino]pyrimidine-5-carbonitrile
SMILESCCC(Nc1nc(N)nc(N)c1C#N)c1nc2c(F)ccc(F)c2c(=O)[nH]1
InChIInChI=1S/C16H14F2N8O/c1-2-9(22-13-6(5-19)12(20)24-16(21)26-13)14-23-11-8(18)4-3-7(17)10(11)15(27)25-14/h3-4,9H,2H2,1H3,(H,23,25,27)(H5,20,21,22,24,26)
InChIKeyYQCCWGGKFJCYDM-UHFFFAOYSA-N
MW372.34 g/mol
LogP1.59
Rot. Bonds4

About 2,4-diamino-6-[1-(5,8-difluoro-4-oxo-3H-quinazolin-2-yl)propylamino]pyrimidine-5-carbonitrile

2,4-diamino-6-[1-(5,8-difluoro-4-oxo-3H-quinazolin-2-yl)propylamino]pyrimidine-5-carbonitrile (PubChem CID 136608170) has the molecular formula C16H14F2N8O and a molecular weight of 372.34 g/mol. Its IUPAC name is 2,4-diamino-6-[1-(5,8-difluoro-4-oxo-3H-quinazolin-2-yl)propylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[1-(5,8-difluoro-4-oxo-3H-quinazolin-2-yl)propylamino]pyrimidine-5-carbonitrile
PubChem CID136608170
Molecular FormulaC16H14F2N8O
Molecular Weight372.34 g/mol
Exact Mass372.13
IUPAC Name2,4-diamino-6-[1-(5,8-difluoro-4-oxo-3H-quinazolin-2-yl)propylamino]pyrimidine-5-carbonitrile
SMILESCCC(Nc1nc(N)nc(N)c1C#N)c1nc2c(F)ccc(F)c2c(=O)[nH]1
InChIInChI=1S/C16H14F2N8O/c1-2-9(22-13-6(5-19)12(20)24-16(21)26-13)14-23-11-8(18)4-3-7(17)10(11)15(27)25-14/h3-4,9H,2H2,1H3,(H,23,25,27)(H5,20,21,22,24,26)
InChIKeyYQCCWGGKFJCYDM-UHFFFAOYSA-N
XLogP1.59
TPSA159.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[1-(5,8-difluoro-4-oxo-3H-quinazolin-2-yl)propylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[1-(5,8-difluoro-4-oxo-3H-quinazolin-2-yl)propylamino]pyrimidine-5-carbonitrile (CID 136608170) is 2,4-diamino-6-[1-(5,8-difluoro-4-oxo-3H-quinazolin-2-yl)propylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[1-(5,8-difluoro-4-oxo-3H-quinazolin-2-yl)propylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[1-(5,8-difluoro-4-oxo-3H-quinazolin-2-yl)propylamino]pyrimidine-5-carbonitrile is CCC(Nc1nc(N)nc(N)c1C#N)c1nc2c(F)ccc(F)c2c(=O)[nH]1.
What is the InChIKey of 2,4-diamino-6-[1-(5,8-difluoro-4-oxo-3H-quinazolin-2-yl)propylamino]pyrimidine-5-carbonitrile?
The InChIKey is YQCCWGGKFJCYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N8O/c1-2-9(22-13-6(5-19)12(20)24-16(21)26-13)14-23-11-8(18)4-3-7(17)10(11)15(27)25-14/h3-4,9H,2H2,1H3,(H,23,25,27)(H5,20,21,22,24,26).
What are the key properties of 2,4-diamino-6-[1-(5,8-difluoro-4-oxo-3H-quinazolin-2-yl)propylamino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[1-(5,8-difluoro-4-oxo-3H-quinazolin-2-yl)propylamino]pyrimidine-5-carbonitrile has a molecular weight of 372.34 g/mol, XLogP of 1.59, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[1-(5,8-difluoro-4-oxo-3H-quinazolin-2-yl)propylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 136608170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).