2-methyl-6-(4-phenylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one

C29H32N4O2 — CID 57391293

IUPAC2-methyl-6-(4-phenylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one
SMILESCc1nc2ccc(Oc3ccc(-c4ccccc4)cc3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIInChI=1S/C29H32N4O2/c1-20(2)32-17-7-8-22(18-32)19-33-21(3)30-26-15-16-27(31-28(26)29(33)34)35-25-13-11-24(12-14-25)23-9-5-4-6-10-23/h4-6,9-16,20,22H,7-8,17-19H2,1-3H3/t22-/m0/s1
InChIKeyXQPUZSIWZGDBPN-QFIPXVFZSA-N
MW468.60 g/mol
LogP5.68
Rot. Bonds6

About 2-methyl-6-(4-phenylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one

2-methyl-6-(4-phenylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one (PubChem CID 57391293) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-methyl-6-(4-phenylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-methyl-6-(4-phenylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one
PubChem CID57391293
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name2-methyl-6-(4-phenylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one
SMILESCc1nc2ccc(Oc3ccc(-c4ccccc4)cc3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIInChI=1S/C29H32N4O2/c1-20(2)32-17-7-8-22(18-32)19-33-21(3)30-26-15-16-27(31-28(26)29(33)34)35-25-13-11-24(12-14-25)23-9-5-4-6-10-23/h4-6,9-16,20,22H,7-8,17-19H2,1-3H3/t22-/m0/s1
InChIKeyXQPUZSIWZGDBPN-QFIPXVFZSA-N
XLogP5.68
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(4-phenylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-methyl-6-(4-phenylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one (CID 57391293) is 2-methyl-6-(4-phenylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-methyl-6-(4-phenylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-methyl-6-(4-phenylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one is Cc1nc2ccc(Oc3ccc(-c4ccccc4)cc3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1.
What is the InChIKey of 2-methyl-6-(4-phenylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one?
The InChIKey is XQPUZSIWZGDBPN-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-20(2)32-17-7-8-22(18-32)19-33-21(3)30-26-15-16-27(31-28(26)29(33)34)35-25-13-11-24(12-14-25)23-9-5-4-6-10-23/h4-6,9-16,20,22H,7-8,17-19H2,1-3H3/t22-/m0/s1.
What are the key properties of 2-methyl-6-(4-phenylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one?
2-methyl-6-(4-phenylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one has a molecular weight of 468.60 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4-phenylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 57391293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).