2,4-diamino-6-[1-[5-chloro-3-(5-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

C23H21ClN8O2 — CID 90234952

IUPAC2,4-diamino-6-[1-[5-chloro-3-(5-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCOc1ccc(C)c(-n2c(C(C)Nc3nc(N)nc(N)c3C#N)nc3cccc(Cl)c3c2=O)c1
InChIInChI=1S/C23H21ClN8O2/c1-11-7-8-13(34-3)9-17(11)32-21(29-16-6-4-5-15(24)18(16)22(32)33)12(2)28-20-14(10-25)19(26)30-23(27)31-20/h4-9,12H,1-3H3,(H5,26,27,28,30,31)
InChIKeyOUYXDYCBDDVKMO-UHFFFAOYSA-N
MW476.93 g/mol
LogP3.36
Rot. Bonds5

About 2,4-diamino-6-[1-[5-chloro-3-(5-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

2,4-diamino-6-[1-[5-chloro-3-(5-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 90234952) has the molecular formula C23H21ClN8O2 and a molecular weight of 476.93 g/mol. Its IUPAC name is 2,4-diamino-6-[1-[5-chloro-3-(5-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[1-[5-chloro-3-(5-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID90234952
Molecular FormulaC23H21ClN8O2
Molecular Weight476.93 g/mol
Exact Mass476.15
IUPAC Name2,4-diamino-6-[1-[5-chloro-3-(5-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCOc1ccc(C)c(-n2c(C(C)Nc3nc(N)nc(N)c3C#N)nc3cccc(Cl)c3c2=O)c1
InChIInChI=1S/C23H21ClN8O2/c1-11-7-8-13(34-3)9-17(11)32-21(29-16-6-4-5-15(24)18(16)22(32)33)12(2)28-20-14(10-25)19(26)30-23(27)31-20/h4-9,12H,1-3H3,(H5,26,27,28,30,31)
InChIKeyOUYXDYCBDDVKMO-UHFFFAOYSA-N
XLogP3.36
TPSA157.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.93
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2,4-diamino-6-[1-[5-chloro-3-[3-(difluoromethyl)-5-methoxyphenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90235272
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-[1-[5-chloro-4-oxo-3-(1H-pyrrol-2-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118576116
4-amino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
CID 118103182
4-amino-6-[[(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
CID 118677920
2,4-diamino-6-[[(1R)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118573963
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-[5-chloro-4-oxo-3-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 131744859
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-(5-chloro-4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118572471
2,4-diamino-6-[[1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-2-methylbutyl]amino]pyrimidine-5-carbonitrile
CID 90236010
2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[(3R)-piperidin-3-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118572470

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[1-[5-chloro-3-(5-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[1-[5-chloro-3-(5-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (CID 90234952) is 2,4-diamino-6-[1-[5-chloro-3-(5-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[1-[5-chloro-3-(5-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[1-[5-chloro-3-(5-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is COc1ccc(C)c(-n2c(C(C)Nc3nc(N)nc(N)c3C#N)nc3cccc(Cl)c3c2=O)c1.
What is the InChIKey of 2,4-diamino-6-[1-[5-chloro-3-(5-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is OUYXDYCBDDVKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN8O2/c1-11-7-8-13(34-3)9-17(11)32-21(29-16-6-4-5-15(24)18(16)22(32)33)12(2)28-20-14(10-25)19(26)30-23(27)31-20/h4-9,12H,1-3H3,(H5,26,27,28,30,31).
What are the key properties of 2,4-diamino-6-[1-[5-chloro-3-(5-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[1-[5-chloro-3-(5-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 476.93 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[1-[5-chloro-3-(5-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90234952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).