1-[(4-methoxyphenyl)methyl]-3-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]urea

C30H31N5O3 — CID 171356237

IUPAC1-[(4-methoxyphenyl)methyl]-3-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]urea
SMILESCOc1ccc(CNC(=O)NC2CCN(c3cc(-c4ccc(Oc5ccccc5)cc4)ncn3)CC2)cc1
InChIInChI=1S/C30H31N5O3/c1-37-25-11-7-22(8-12-25)20-31-30(36)34-24-15-17-35(18-16-24)29-19-28(32-21-33-29)23-9-13-27(14-10-23)38-26-5-3-2-4-6-26/h2-14,19,21,24H,15-18,20H2,1H3,(H2,31,34,36)
InChIKeyDYHMVDRYLZPORN-UHFFFAOYSA-N
MW509.61 g/mol
LogP5.41
Rot. Bonds8

About 1-[(4-methoxyphenyl)methyl]-3-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]urea

1-[(4-methoxyphenyl)methyl]-3-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]urea (PubChem CID 171356237) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]urea
PubChem CID171356237
Molecular FormulaC30H31N5O3
Molecular Weight509.61 g/mol
Exact Mass509.24
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]urea
SMILESCOc1ccc(CNC(=O)NC2CCN(c3cc(-c4ccc(Oc5ccccc5)cc4)ncn3)CC2)cc1
InChIInChI=1S/C30H31N5O3/c1-37-25-11-7-22(8-12-25)20-31-30(36)34-24-15-17-35(18-16-24)29-19-28(32-21-33-29)23-9-13-27(14-10-23)38-26-5-3-2-4-6-26/h2-14,19,21,24H,15-18,20H2,1H3,(H2,31,34,36)
InChIKeyDYHMVDRYLZPORN-UHFFFAOYSA-N
XLogP5.41
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]urea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]urea (CID 171356237) is 1-[(4-methoxyphenyl)methyl]-3-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]urea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]urea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]urea is COc1ccc(CNC(=O)NC2CCN(c3cc(-c4ccc(Oc5ccccc5)cc4)ncn3)CC2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]urea?
The InChIKey is DYHMVDRYLZPORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-37-25-11-7-22(8-12-25)20-31-30(36)34-24-15-17-35(18-16-24)29-19-28(32-21-33-29)23-9-13-27(14-10-23)38-26-5-3-2-4-6-26/h2-14,19,21,24H,15-18,20H2,1H3,(H2,31,34,36).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]urea?
1-[(4-methoxyphenyl)methyl]-3-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]urea has a molecular weight of 509.61 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]urea is sourced from PubChem (CID 171356237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).