1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-phenylurea

C25H24N6O2 — CID 11442040

IUPAC1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-phenylurea
SMILESNc1nc(N)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C25H24N6O2/c26-23-22(21(30-24(27)31-23)16-33-15-17-7-3-1-4-8-17)18-11-13-20(14-12-18)29-25(32)28-19-9-5-2-6-10-19/h1-14H,15-16H2,(H2,28,29,32)(H4,26,27,30,31)
InChIKeyPYMAUABSKWWTGR-UHFFFAOYSA-N
MW440.51 g/mol
LogP4.67
Rot. Bonds7

About 1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-phenylurea

1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-phenylurea (PubChem CID 11442040) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-phenylurea
PubChem CID11442040
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-phenylurea
SMILESNc1nc(N)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C25H24N6O2/c26-23-22(21(30-24(27)31-23)16-33-15-17-7-3-1-4-8-17)18-11-13-20(14-12-18)29-25(32)28-19-9-5-2-6-10-19/h1-14H,15-16H2,(H2,28,29,32)(H4,26,27,30,31)
InChIKeyPYMAUABSKWWTGR-UHFFFAOYSA-N
XLogP4.67
TPSA128.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-phenylurea (CID 11442040) is 1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-phenylurea is Nc1nc(N)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)c(COCc2ccccc2)n1.
What is the InChIKey of 1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-phenylurea?
The InChIKey is PYMAUABSKWWTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2/c26-23-22(21(30-24(27)31-23)16-33-15-17-7-3-1-4-8-17)18-11-13-20(14-12-18)29-25(32)28-19-9-5-2-6-10-19/h1-14H,15-16H2,(H2,28,29,32)(H4,26,27,30,31).
What are the key properties of 1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-phenylurea?
1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-phenylurea has a molecular weight of 440.51 g/mol, XLogP of 4.67, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 11442040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).