1-[4-(2-aminopyrimidin-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea

C19H19N5O2 — CID 68519300

IUPAC1-[4-(2-aminopyrimidin-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)Nc2ccc(-c3ccnc(N)n3)cc2)c1
InChIInChI=1S/C19H19N5O2/c1-26-16-4-2-3-13(11-16)12-22-19(25)23-15-7-5-14(6-8-15)17-9-10-21-18(20)24-17/h2-11H,12H2,1H3,(H2,20,21,24)(H2,22,23,25)
InChIKeyNOLMCISRMWIUNC-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.06
Rot. Bonds5

About 1-[4-(2-aminopyrimidin-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea

1-[4-(2-aminopyrimidin-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea (PubChem CID 68519300) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-[4-(2-aminopyrimidin-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-(2-aminopyrimidin-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
PubChem CID68519300
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name1-[4-(2-aminopyrimidin-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)Nc2ccc(-c3ccnc(N)n3)cc2)c1
InChIInChI=1S/C19H19N5O2/c1-26-16-4-2-3-13(11-16)12-22-19(25)23-15-7-5-14(6-8-15)17-9-10-21-18(20)24-17/h2-11H,12H2,1H3,(H2,20,21,24)(H2,22,23,25)
InChIKeyNOLMCISRMWIUNC-UHFFFAOYSA-N
XLogP3.06
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminopyrimidin-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[4-(2-aminopyrimidin-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea (CID 68519300) is 1-[4-(2-aminopyrimidin-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[4-(2-aminopyrimidin-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[4-(2-aminopyrimidin-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea is COc1cccc(CNC(=O)Nc2ccc(-c3ccnc(N)n3)cc2)c1.
What is the InChIKey of 1-[4-(2-aminopyrimidin-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea?
The InChIKey is NOLMCISRMWIUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-26-16-4-2-3-13(11-16)12-22-19(25)23-15-7-5-14(6-8-15)17-9-10-21-18(20)24-17/h2-11H,12H2,1H3,(H2,20,21,24)(H2,22,23,25).
What are the key properties of 1-[4-(2-aminopyrimidin-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea?
1-[4-(2-aminopyrimidin-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea has a molecular weight of 349.39 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminopyrimidin-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea is sourced from PubChem (CID 68519300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).