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

C26H26N6O2 — CID 11248021

IUPAC1-benzyl-3-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]urea
SMILESNc1nc(N)c(-c2ccc(NC(=O)NCc3ccccc3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C26H26N6O2/c27-24-23(22(31-25(28)32-24)17-34-16-19-9-5-2-6-10-19)20-11-13-21(14-12-20)30-26(33)29-15-18-7-3-1-4-8-18/h1-14H,15-17H2,(H2,29,30,33)(H4,27,28,31,32)
InChIKeyCRWVLECQBDATTM-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.35
Rot. Bonds8

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

1-benzyl-3-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]urea (PubChem CID 11248021) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-benzyl-3-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]urea
PubChem CID11248021
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name1-benzyl-3-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]urea
SMILESNc1nc(N)c(-c2ccc(NC(=O)NCc3ccccc3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C26H26N6O2/c27-24-23(22(31-25(28)32-24)17-34-16-19-9-5-2-6-10-19)20-11-13-21(14-12-20)30-26(33)29-15-18-7-3-1-4-8-18/h1-14H,15-17H2,(H2,29,30,33)(H4,27,28,31,32)
InChIKeyCRWVLECQBDATTM-UHFFFAOYSA-N
XLogP4.35
TPSA128.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]urea?
The IUPAC name of 1-benzyl-3-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]urea (CID 11248021) is 1-benzyl-3-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]urea.
What is the SMILES notation for 1-benzyl-3-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]urea?
The canonical SMILES for 1-benzyl-3-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]urea is Nc1nc(N)c(-c2ccc(NC(=O)NCc3ccccc3)cc2)c(COCc2ccccc2)n1.
What is the InChIKey of 1-benzyl-3-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]urea?
The InChIKey is CRWVLECQBDATTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c27-24-23(22(31-25(28)32-24)17-34-16-19-9-5-2-6-10-19)20-11-13-21(14-12-20)30-26(33)29-15-18-7-3-1-4-8-18/h1-14H,15-17H2,(H2,29,30,33)(H4,27,28,31,32).
What are the key properties of 1-benzyl-3-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]urea?
1-benzyl-3-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]urea has a molecular weight of 454.53 g/mol, XLogP of 4.35, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]urea is sourced from PubChem (CID 11248021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).