5-chloro-2-[1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one

C14H13ClFN7O — CID 137083401

IUPAC5-chloro-2-[1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one
SMILESCC(Nc1nc(N)nc(N)c1F)c1nc2cccc(Cl)c2c(=O)[nH]1
InChIInChI=1S/C14H13ClFN7O/c1-5(19-12-9(16)10(17)21-14(18)23-12)11-20-7-4-2-3-6(15)8(7)13(24)22-11/h2-5H,1H3,(H,20,22,24)(H5,17,18,19,21,23)
InChIKeyQQTSBVSMAGXMMG-UHFFFAOYSA-N
MW349.76 g/mol
LogP1.84
Rot. Bonds3

About 5-chloro-2-[1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one

5-chloro-2-[1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one (PubChem CID 137083401) has the molecular formula C14H13ClFN7O and a molecular weight of 349.76 g/mol. Its IUPAC name is 5-chloro-2-[1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-2-[1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one
PubChem CID137083401
Molecular FormulaC14H13ClFN7O
Molecular Weight349.76 g/mol
Exact Mass349.09
IUPAC Name5-chloro-2-[1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one
SMILESCC(Nc1nc(N)nc(N)c1F)c1nc2cccc(Cl)c2c(=O)[nH]1
InChIInChI=1S/C14H13ClFN7O/c1-5(19-12-9(16)10(17)21-14(18)23-12)11-20-7-4-2-3-6(15)8(7)13(24)22-11/h2-5H,1H3,(H,20,22,24)(H5,17,18,19,21,23)
InChIKeyQQTSBVSMAGXMMG-UHFFFAOYSA-N
XLogP1.84
TPSA135.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.76
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-chloro-2-[1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

5-chloro-2-[(1S)-1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one
CID 90235769
2-[1-[[6-amino-5-[2-(3,5-difluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3H-quinazolin-4-one
CID 136608162
8-chloro-3-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-2H-isoquinolin-1-one
CID 123598288
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
3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide
CID 118571622
2,4-diamino-6-[[(1S)-1-[5-chloro-3-[3-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90234935
3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2H-isoquinolin-1-one
CID 123377877
2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]propyl]-5-chloro-3H-quinazolin-4-one
CID 144961141
2,4-diamino-6-[1-[5-chloro-4-oxo-3-(1H-pyrrol-2-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118576116
5-chloro-2-[1-[[2,6-diamino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-3-(1H-pyrazol-4-yl)quinazolin-4-one
CID 175527784
2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118576214
2-[1-[(5-acetyl-2,6-diaminopyrimidin-4-yl)amino]ethyl]-5-chloro-3-(3-fluoro-5-phosphanylphenyl)quinazolin-4-one
CID 166785311

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 5-chloro-2-[1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one (CID 137083401) is 5-chloro-2-[1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 5-chloro-2-[1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 5-chloro-2-[1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one is CC(Nc1nc(N)nc(N)c1F)c1nc2cccc(Cl)c2c(=O)[nH]1.
What is the InChIKey of 5-chloro-2-[1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one?
The InChIKey is QQTSBVSMAGXMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN7O/c1-5(19-12-9(16)10(17)21-14(18)23-12)11-20-7-4-2-3-6(15)8(7)13(24)22-11/h2-5H,1H3,(H,20,22,24)(H5,17,18,19,21,23).
What are the key properties of 5-chloro-2-[1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one?
5-chloro-2-[1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one has a molecular weight of 349.76 g/mol, XLogP of 1.84, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137083401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).