2,4-diamino-6-[[(1S)-1-[4-oxo-5-(3-oxopropyl)-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

C24H22N8O2 — CID 118677658

IUPAC2,4-diamino-6-[[(1S)-1-[4-oxo-5-(3-oxopropyl)-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(CCC=O)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H22N8O2/c1-14(28-21-17(13-25)20(26)30-24(27)31-21)22-29-18-11-5-7-15(8-6-12-33)19(18)23(34)32(22)16-9-3-2-4-10-16/h2-5,7,9-12,14H,6,8H2,1H3,(H5,26,27,28,30,31)/t14-/m0/s1
InChIKeyWLAYTKUUXDGCGO-AWEZNQCLSA-N
MW454.49 g/mol
LogP2.52
Rot. Bonds7

About 2,4-diamino-6-[[(1S)-1-[4-oxo-5-(3-oxopropyl)-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[(1S)-1-[4-oxo-5-(3-oxopropyl)-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118677658) has the molecular formula C24H22N8O2 and a molecular weight of 454.49 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-[4-oxo-5-(3-oxopropyl)-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-[4-oxo-5-(3-oxopropyl)-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID118677658
Molecular FormulaC24H22N8O2
Molecular Weight454.49 g/mol
Exact Mass454.19
IUPAC Name2,4-diamino-6-[[(1S)-1-[4-oxo-5-(3-oxopropyl)-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(CCC=O)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H22N8O2/c1-14(28-21-17(13-25)20(26)30-24(27)31-21)22-29-18-11-5-7-15(8-6-12-33)19(18)23(34)32(22)16-9-3-2-4-10-16/h2-5,7,9-12,14H,6,8H2,1H3,(H5,26,27,28,30,31)/t14-/m0/s1
InChIKeyWLAYTKUUXDGCGO-AWEZNQCLSA-N
XLogP2.52
TPSA165.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2,4-diamino-6-[1-(5-methylsulfonyl-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 90234907
2,4-diamino-6-[1-[5-[2-(2-methylimidazol-1-yl)ethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118677555
2,4-diamino-6-[1-[4-oxo-3-phenyl-5-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118677996
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-[[(1S)-1-[3-[3-(2,2-difluoroethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 135236429
2,4-diamino-6-[[cyclopropyl-[4-oxo-3-phenyl-5-(3-pyrrolidin-1-ylpropyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile
CID 118677808
2,4-diamino-6-[[(1S)-1-[5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118677731
2,4-diamino-6-[1-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90235683
2,4-diamino-6-[1-[3-[3-(difluoromethyl)phenyl]-5-(methyl-methylidene-oxo-λ6-sulfanyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 123504746
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-[(1S)-1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one
CID 90235769
2,4-diamino-6-[1-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90235305

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1S)-1-[4-oxo-5-(3-oxopropyl)-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-[4-oxo-5-(3-oxopropyl)-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 118677658) is 2,4-diamino-6-[[(1S)-1-[4-oxo-5-(3-oxopropyl)-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(1S)-1-[4-oxo-5-(3-oxopropyl)-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-[4-oxo-5-(3-oxopropyl)-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(CCC=O)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-[4-oxo-5-(3-oxopropyl)-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is WLAYTKUUXDGCGO-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H22N8O2/c1-14(28-21-17(13-25)20(26)30-24(27)31-21)22-29-18-11-5-7-15(8-6-12-33)19(18)23(34)32(22)16-9-3-2-4-10-16/h2-5,7,9-12,14H,6,8H2,1H3,(H5,26,27,28,30,31)/t14-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-[4-oxo-5-(3-oxopropyl)-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-[4-oxo-5-(3-oxopropyl)-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 454.49 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(1S)-1-[4-oxo-5-(3-oxopropyl)-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118677658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).