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

C20H18ClN7O — CID 25060598

IUPAC5-chloro-2-[4-[(2-methoxypyrimidin-5-yl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
SMILESCOc1ncc(CNc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIInChI=1S/C20H18ClN7O/c1-29-20-24-9-13(10-25-20)8-23-19-16-11-28(5-4-17(16)26-12-27-19)18-3-2-15(21)6-14(18)7-22/h2-3,6,9-10,12H,4-5,8,11H2,1H3,(H,23,26,27)
InChIKeyDRKKSNGJFWQKKN-UHFFFAOYSA-N
MW407.87 g/mol
LogP2.98
Rot. Bonds5

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

5-chloro-2-[4-[(2-methoxypyrimidin-5-yl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile (PubChem CID 25060598) has the molecular formula C20H18ClN7O and a molecular weight of 407.87 g/mol. Its IUPAC name is 5-chloro-2-[4-[(2-methoxypyrimidin-5-yl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[4-[(2-methoxypyrimidin-5-yl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
PubChem CID25060598
Molecular FormulaC20H18ClN7O
Molecular Weight407.87 g/mol
Exact Mass407.13
IUPAC Name5-chloro-2-[4-[(2-methoxypyrimidin-5-yl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
SMILESCOc1ncc(CNc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIInChI=1S/C20H18ClN7O/c1-29-20-24-9-13(10-25-20)8-23-19-16-11-28(5-4-17(16)26-12-27-19)18-3-2-15(21)6-14(18)7-22/h2-3,6,9-10,12H,4-5,8,11H2,1H3,(H,23,26,27)
InChIKeyDRKKSNGJFWQKKN-UHFFFAOYSA-N
XLogP2.98
TPSA99.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[(2-methoxypyrimidin-5-yl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The IUPAC name of 5-chloro-2-[4-[(2-methoxypyrimidin-5-yl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile (CID 25060598) is 5-chloro-2-[4-[(2-methoxypyrimidin-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-methoxypyrimidin-5-yl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 5-chloro-2-[4-[(2-methoxypyrimidin-5-yl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile is COc1ncc(CNc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1.
What is the InChIKey of 5-chloro-2-[4-[(2-methoxypyrimidin-5-yl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The InChIKey is DRKKSNGJFWQKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN7O/c1-29-20-24-9-13(10-25-20)8-23-19-16-11-28(5-4-17(16)26-12-27-19)18-3-2-15(21)6-14(18)7-22/h2-3,6,9-10,12H,4-5,8,11H2,1H3,(H,23,26,27).
What are the key properties of 5-chloro-2-[4-[(2-methoxypyrimidin-5-yl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
5-chloro-2-[4-[(2-methoxypyrimidin-5-yl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 407.87 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[(2-methoxypyrimidin-5-yl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 25060598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).