[4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(4-methoxyphenyl)methanone

C25H28N4O3 — CID 10071471

IUPAC[4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(Cc2cc(C3CCN(C(=O)c4ccc(OC)cc4)CC3)nc(N)n2)cc1
InChIInChI=1S/C25H28N4O3/c1-31-21-7-3-17(4-8-21)15-20-16-23(28-25(26)27-20)18-11-13-29(14-12-18)24(30)19-5-9-22(32-2)10-6-19/h3-10,16,18H,11-15H2,1-2H3,(H2,26,27,28)
InChIKeyWIDRSIKJSGRUOO-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.69
Rot. Bonds6

About [4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(4-methoxyphenyl)methanone

[4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 10071471) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is [4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID10071471
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name[4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(Cc2cc(C3CCN(C(=O)c4ccc(OC)cc4)CC3)nc(N)n2)cc1
InChIInChI=1S/C25H28N4O3/c1-31-21-7-3-17(4-8-21)15-20-16-23(28-25(26)27-20)18-11-13-29(14-12-18)24(30)19-5-9-22(32-2)10-6-19/h3-10,16,18H,11-15H2,1-2H3,(H2,26,27,28)
InChIKeyWIDRSIKJSGRUOO-UHFFFAOYSA-N
XLogP3.69
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(4-methoxyphenyl)methanone (CID 10071471) is [4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(Cc2cc(C3CCN(C(=O)c4ccc(OC)cc4)CC3)nc(N)n2)cc1.
What is the InChIKey of [4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is WIDRSIKJSGRUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-31-21-7-3-17(4-8-21)15-20-16-23(28-25(26)27-20)18-11-13-29(14-12-18)24(30)19-5-9-22(32-2)10-6-19/h3-10,16,18H,11-15H2,1-2H3,(H2,26,27,28).
What are the key properties of [4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(4-methoxyphenyl)methanone?
[4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 432.52 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 10071471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).