7-[(2-aminopyrimidin-5-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C18H25N7O — CID 136680832

IUPAC7-[(2-aminopyrimidin-5-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC1CCN(c2nc3c(c(=O)[nH]2)CCN(Cc2cnc(N)nc2)C3)CC1
InChIInChI=1S/C18H25N7O/c1-12-2-6-25(7-3-12)18-22-15-11-24(5-4-14(15)16(26)23-18)10-13-8-20-17(19)21-9-13/h8-9,12H,2-7,10-11H2,1H3,(H2,19,20,21)(H,22,23,26)
InChIKeyDPCIEPNXRQZOQP-UHFFFAOYSA-N
MW355.45 g/mol
LogP0.94
Rot. Bonds3

About 7-[(2-aminopyrimidin-5-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(2-aminopyrimidin-5-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136680832) has the molecular formula C18H25N7O and a molecular weight of 355.45 g/mol. Its IUPAC name is 7-[(2-aminopyrimidin-5-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2-aminopyrimidin-5-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136680832
Molecular FormulaC18H25N7O
Molecular Weight355.45 g/mol
Exact Mass355.21
IUPAC Name7-[(2-aminopyrimidin-5-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC1CCN(c2nc3c(c(=O)[nH]2)CCN(Cc2cnc(N)nc2)C3)CC1
InChIInChI=1S/C18H25N7O/c1-12-2-6-25(7-3-12)18-22-15-11-24(5-4-14(15)16(26)23-18)10-13-8-20-17(19)21-9-13/h8-9,12H,2-7,10-11H2,1H3,(H2,19,20,21)(H,22,23,26)
InChIKeyDPCIEPNXRQZOQP-UHFFFAOYSA-N
XLogP0.94
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-aminopyrimidin-5-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2-aminopyrimidin-5-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136680832) is 7-[(2-aminopyrimidin-5-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2-aminopyrimidin-5-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2-aminopyrimidin-5-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC1CCN(c2nc3c(c(=O)[nH]2)CCN(Cc2cnc(N)nc2)C3)CC1.
What is the InChIKey of 7-[(2-aminopyrimidin-5-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is DPCIEPNXRQZOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O/c1-12-2-6-25(7-3-12)18-22-15-11-24(5-4-14(15)16(26)23-18)10-13-8-20-17(19)21-9-13/h8-9,12H,2-7,10-11H2,1H3,(H2,19,20,21)(H,22,23,26).
What are the key properties of 7-[(2-aminopyrimidin-5-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2-aminopyrimidin-5-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 355.45 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-aminopyrimidin-5-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136680832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).