2-cyclopropyl-4-[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

C19H19FN6O — CID 171908887

IUPAC2-cyclopropyl-4-[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
SMILESCN(Cc1nc2ccc(F)cc2[nH]1)c1nc(C2CC2)nc2c1CCNC2=O
InChIInChI=1S/C19H19FN6O/c1-26(9-15-22-13-5-4-11(20)8-14(13)23-15)18-12-6-7-21-19(27)16(12)24-17(25-18)10-2-3-10/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,21,27)(H,22,23)
InChIKeyMXYSSHKBTATXTP-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.29
Rot. Bonds4

About 2-cyclopropyl-4-[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

2-cyclopropyl-4-[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (PubChem CID 171908887) has the molecular formula C19H19FN6O and a molecular weight of 366.40 g/mol. Its IUPAC name is 2-cyclopropyl-4-[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

Compound Name2-cyclopropyl-4-[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
PubChem CID171908887
Molecular FormulaC19H19FN6O
Molecular Weight366.40 g/mol
Exact Mass366.16
IUPAC Name2-cyclopropyl-4-[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
SMILESCN(Cc1nc2ccc(F)cc2[nH]1)c1nc(C2CC2)nc2c1CCNC2=O
InChIInChI=1S/C19H19FN6O/c1-26(9-15-22-13-5-4-11(20)8-14(13)23-15)18-12-6-7-21-19(27)16(12)24-17(25-18)10-2-3-10/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,21,27)(H,22,23)
InChIKeyMXYSSHKBTATXTP-UHFFFAOYSA-N
XLogP2.29
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The IUPAC name of 2-cyclopropyl-4-[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (CID 171908887) is 2-cyclopropyl-4-[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.
What is the SMILES notation for 2-cyclopropyl-4-[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The canonical SMILES for 2-cyclopropyl-4-[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is CN(Cc1nc2ccc(F)cc2[nH]1)c1nc(C2CC2)nc2c1CCNC2=O.
What is the InChIKey of 2-cyclopropyl-4-[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The InChIKey is MXYSSHKBTATXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O/c1-26(9-15-22-13-5-4-11(20)8-14(13)23-15)18-12-6-7-21-19(27)16(12)24-17(25-18)10-2-3-10/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,21,27)(H,22,23).
What are the key properties of 2-cyclopropyl-4-[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
2-cyclopropyl-4-[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 366.40 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 171908887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).