2-[(1-methyl-4-phenylpiperidin-4-yl)methylamino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;dihydrochloride

C20H29Cl2N5O — CID 154896242

IUPAC2-[(1-methyl-4-phenylpiperidin-4-yl)methylamino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;dihydrochloride
SMILESCN1CCC(CNc2nc3c(c(=O)[nH]2)CCNC3)(c2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C20H27N5O.2ClH/c1-25-11-8-20(9-12-25,15-5-3-2-4-6-15)14-22-19-23-17-13-21-10-7-16(17)18(26)24-19;;/h2-6,21H,7-14H2,1H3,(H2,22,23,24,26);2*1H
InChIKeyPXZUWWSOLZEWMD-UHFFFAOYSA-N
MW426.39 g/mol
LogP2.33
Rot. Bonds4

About 2-[(1-methyl-4-phenylpiperidin-4-yl)methylamino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;dihydrochloride

2-[(1-methyl-4-phenylpiperidin-4-yl)methylamino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;dihydrochloride (PubChem CID 154896242) has the molecular formula C20H29Cl2N5O and a molecular weight of 426.39 g/mol. Its IUPAC name is 2-[(1-methyl-4-phenylpiperidin-4-yl)methylamino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;dihydrochloride.

Molecular Properties

Compound Name2-[(1-methyl-4-phenylpiperidin-4-yl)methylamino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;dihydrochloride
PubChem CID154896242
Molecular FormulaC20H29Cl2N5O
Molecular Weight426.39 g/mol
Exact Mass425.17
IUPAC Name2-[(1-methyl-4-phenylpiperidin-4-yl)methylamino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;dihydrochloride
SMILESCN1CCC(CNc2nc3c(c(=O)[nH]2)CCNC3)(c2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C20H27N5O.2ClH/c1-25-11-8-20(9-12-25,15-5-3-2-4-6-15)14-22-19-23-17-13-21-10-7-16(17)18(26)24-19;;/h2-6,21H,7-14H2,1H3,(H2,22,23,24,26);2*1H
InChIKeyPXZUWWSOLZEWMD-UHFFFAOYSA-N
XLogP2.33
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-4-phenylpiperidin-4-yl)methylamino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;dihydrochloride?
The IUPAC name of 2-[(1-methyl-4-phenylpiperidin-4-yl)methylamino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;dihydrochloride (CID 154896242) is 2-[(1-methyl-4-phenylpiperidin-4-yl)methylamino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;dihydrochloride.
What is the SMILES notation for 2-[(1-methyl-4-phenylpiperidin-4-yl)methylamino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;dihydrochloride?
The canonical SMILES for 2-[(1-methyl-4-phenylpiperidin-4-yl)methylamino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;dihydrochloride is CN1CCC(CNc2nc3c(c(=O)[nH]2)CCNC3)(c2ccccc2)CC1.Cl.Cl.
What is the InChIKey of 2-[(1-methyl-4-phenylpiperidin-4-yl)methylamino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;dihydrochloride?
The InChIKey is PXZUWWSOLZEWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O.2ClH/c1-25-11-8-20(9-12-25,15-5-3-2-4-6-15)14-22-19-23-17-13-21-10-7-16(17)18(26)24-19;;/h2-6,21H,7-14H2,1H3,(H2,22,23,24,26);2*1H.
What are the key properties of 2-[(1-methyl-4-phenylpiperidin-4-yl)methylamino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;dihydrochloride?
2-[(1-methyl-4-phenylpiperidin-4-yl)methylamino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;dihydrochloride has a molecular weight of 426.39 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-4-phenylpiperidin-4-yl)methylamino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;dihydrochloride is sourced from PubChem (CID 154896242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).