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

C23H21ClN8O2 — CID 90237995

IUPAC2,4-diamino-6-[2-[5-chloro-3-(3-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCOc1cccc(-n2c(CCNc3nc(N)nc(N)c3C#N)nc3cccc(Cl)c3c2=O)c1C
InChIInChI=1S/C23H21ClN8O2/c1-12-16(7-4-8-17(12)34-2)32-18(29-15-6-3-5-14(24)19(15)22(32)33)9-10-28-21-13(11-25)20(26)30-23(27)31-21/h3-8H,9-10H2,1-2H3,(H5,26,27,28,30,31)
InChIKeyBJBOQCPQNFGTNJ-UHFFFAOYSA-N
MW476.93 g/mol
LogP2.84
Rot. Bonds6

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

2,4-diamino-6-[2-[5-chloro-3-(3-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 90237995) has the molecular formula C23H21ClN8O2 and a molecular weight of 476.93 g/mol. Its IUPAC name is 2,4-diamino-6-[2-[5-chloro-3-(3-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[2-[5-chloro-3-(3-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID90237995
Molecular FormulaC23H21ClN8O2
Molecular Weight476.93 g/mol
Exact Mass476.15
IUPAC Name2,4-diamino-6-[2-[5-chloro-3-(3-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCOc1cccc(-n2c(CCNc3nc(N)nc(N)c3C#N)nc3cccc(Cl)c3c2=O)c1C
InChIInChI=1S/C23H21ClN8O2/c1-12-16(7-4-8-17(12)34-2)32-18(29-15-6-3-5-14(24)19(15)22(32)33)9-10-28-21-13(11-25)20(26)30-23(27)31-21/h3-8H,9-10H2,1-2H3,(H5,26,27,28,30,31)
InChIKeyBJBOQCPQNFGTNJ-UHFFFAOYSA-N
XLogP2.84
TPSA157.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.93
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[2-[5-chloro-3-(3-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[2-[5-chloro-3-(3-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (CID 90237995) is 2,4-diamino-6-[2-[5-chloro-3-(3-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[2-[5-chloro-3-(3-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[2-[5-chloro-3-(3-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is COc1cccc(-n2c(CCNc3nc(N)nc(N)c3C#N)nc3cccc(Cl)c3c2=O)c1C.
What is the InChIKey of 2,4-diamino-6-[2-[5-chloro-3-(3-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is BJBOQCPQNFGTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN8O2/c1-12-16(7-4-8-17(12)34-2)32-18(29-15-6-3-5-14(24)19(15)22(32)33)9-10-28-21-13(11-25)20(26)30-23(27)31-21/h3-8H,9-10H2,1-2H3,(H5,26,27,28,30,31).
What are the key properties of 2,4-diamino-6-[2-[5-chloro-3-(3-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[2-[5-chloro-3-(3-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 476.93 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[2-[5-chloro-3-(3-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90237995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).