5-chloro-2-[4-[(2-methylpyrimidin-5-yl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile

C20H18ClN7 — CID 25059543

IUPAC5-chloro-2-[4-[(2-methylpyrimidin-5-yl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
SMILESCc1ncc(CNc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIInChI=1S/C20H18ClN7/c1-13-23-8-14(9-24-13)10-25-20-17-11-28(5-4-18(17)26-12-27-20)19-3-2-16(21)6-15(19)7-22/h2-3,6,8-9,12H,4-5,10-11H2,1H3,(H,25,26,27)
InChIKeyKKCKQAQSHHVSCO-UHFFFAOYSA-N
MW391.87 g/mol
LogP3.27
Rot. Bonds4

About 5-chloro-2-[4-[(2-methylpyrimidin-5-yl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile

5-chloro-2-[4-[(2-methylpyrimidin-5-yl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile (PubChem CID 25059543) has the molecular formula C20H18ClN7 and a molecular weight of 391.87 g/mol. Its IUPAC name is 5-chloro-2-[4-[(2-methylpyrimidin-5-yl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[4-[(2-methylpyrimidin-5-yl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
PubChem CID25059543
Molecular FormulaC20H18ClN7
Molecular Weight391.87 g/mol
Exact Mass391.13
IUPAC Name5-chloro-2-[4-[(2-methylpyrimidin-5-yl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
SMILESCc1ncc(CNc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIInChI=1S/C20H18ClN7/c1-13-23-8-14(9-24-13)10-25-20-17-11-28(5-4-18(17)26-12-27-20)19-3-2-16(21)6-15(19)7-22/h2-3,6,8-9,12H,4-5,10-11H2,1H3,(H,25,26,27)
InChIKeyKKCKQAQSHHVSCO-UHFFFAOYSA-N
XLogP3.27
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[(2-methylpyrimidin-5-yl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The IUPAC name of 5-chloro-2-[4-[(2-methylpyrimidin-5-yl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile (CID 25059543) is 5-chloro-2-[4-[(2-methylpyrimidin-5-yl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 5-chloro-2-[4-[(2-methylpyrimidin-5-yl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 5-chloro-2-[4-[(2-methylpyrimidin-5-yl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile is Cc1ncc(CNc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1.
What is the InChIKey of 5-chloro-2-[4-[(2-methylpyrimidin-5-yl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The InChIKey is KKCKQAQSHHVSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN7/c1-13-23-8-14(9-24-13)10-25-20-17-11-28(5-4-18(17)26-12-27-20)19-3-2-16(21)6-15(19)7-22/h2-3,6,8-9,12H,4-5,10-11H2,1H3,(H,25,26,27).
What are the key properties of 5-chloro-2-[4-[(2-methylpyrimidin-5-yl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
5-chloro-2-[4-[(2-methylpyrimidin-5-yl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 391.87 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[(2-methylpyrimidin-5-yl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 25059543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).