1,3-diamino-1-[2-[[2-(2-chlorophenyl)pyrimidin-4-yl]oxymethyl]-3-methylphenyl]-3-methylurea

C20H21ClN6O2 — CID 146631760

IUPAC1,3-diamino-1-[2-[[2-(2-chlorophenyl)pyrimidin-4-yl]oxymethyl]-3-methylphenyl]-3-methylurea
SMILESCc1cccc(N(N)C(=O)N(C)N)c1COc1ccnc(-c2ccccc2Cl)n1
InChIInChI=1S/C20H21ClN6O2/c1-13-6-5-9-17(27(23)20(28)26(2)22)15(13)12-29-18-10-11-24-19(25-18)14-7-3-4-8-16(14)21/h3-11H,12,22-23H2,1-2H3
InChIKeyQITVTYODMLMGKY-UHFFFAOYSA-N
MW412.88 g/mol
LogP3.29
Rot. Bonds5

About 1,3-diamino-1-[2-[[2-(2-chlorophenyl)pyrimidin-4-yl]oxymethyl]-3-methylphenyl]-3-methylurea

1,3-diamino-1-[2-[[2-(2-chlorophenyl)pyrimidin-4-yl]oxymethyl]-3-methylphenyl]-3-methylurea (PubChem CID 146631760) has the molecular formula C20H21ClN6O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is 1,3-diamino-1-[2-[[2-(2-chlorophenyl)pyrimidin-4-yl]oxymethyl]-3-methylphenyl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[2-[[2-(2-chlorophenyl)pyrimidin-4-yl]oxymethyl]-3-methylphenyl]-3-methylurea
PubChem CID146631760
Molecular FormulaC20H21ClN6O2
Molecular Weight412.88 g/mol
Exact Mass412.14
IUPAC Name1,3-diamino-1-[2-[[2-(2-chlorophenyl)pyrimidin-4-yl]oxymethyl]-3-methylphenyl]-3-methylurea
SMILESCc1cccc(N(N)C(=O)N(C)N)c1COc1ccnc(-c2ccccc2Cl)n1
InChIInChI=1S/C20H21ClN6O2/c1-13-6-5-9-17(27(23)20(28)26(2)22)15(13)12-29-18-10-11-24-19(25-18)14-7-3-4-8-16(14)21/h3-11H,12,22-23H2,1-2H3
InChIKeyQITVTYODMLMGKY-UHFFFAOYSA-N
XLogP3.29
TPSA110.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-diamino-1-[3-chloro-2-[(6-methoxy-2-pyridinyl)oxymethyl]phenyl]-3-methylurea
CID 134547881
1,3-diamino-1-[2-(methoxymethyl)-3-methylphenyl]-3-methylurea
CID 129110313
1,3-diamino-1-[2-[[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]oxymethyl]-3-methylphenyl]-3-methylurea
CID 155236372
1,3-diamino-1-[3-ethyl-2-[(6-methyl-2-pyridinyl)oxymethyl]phenyl]-3-methylurea
CID 134547960
1,3-diamino-1-methyl-3-[3-methyl-2-[(5-phenyl-3-pyridinyl)oxymethyl]phenyl]urea
CID 146632114
1,3-diamino-1-[2-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-methylphenyl]-3-methylurea
CID 139453824
1,3-diamino-1-[3-chloro-2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methylurea
CID 138495683
1,3-diamino-1-[3-fluoro-2-[(6-phenyl-2-pyridinyl)oxymethyl]phenyl]-3-methylurea
CID 146631802
1,3-diamino-1-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea
CID 146632197
1,3-diamino-1-[2-[[4-(4-methoxyphenyl)-1,3-oxazol-2-yl]oxymethyl]-3-methylphenyl]-3-methylurea
CID 144830695
1,3-diamino-1-[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea
CID 129110347
1,3-diamino-1-(2,3-dimethylphenyl)-3-methylurea;ethane
CID 144597779

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[2-[[2-(2-chlorophenyl)pyrimidin-4-yl]oxymethyl]-3-methylphenyl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[2-[[2-(2-chlorophenyl)pyrimidin-4-yl]oxymethyl]-3-methylphenyl]-3-methylurea (CID 146631760) is 1,3-diamino-1-[2-[[2-(2-chlorophenyl)pyrimidin-4-yl]oxymethyl]-3-methylphenyl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[2-[[2-(2-chlorophenyl)pyrimidin-4-yl]oxymethyl]-3-methylphenyl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[2-[[2-(2-chlorophenyl)pyrimidin-4-yl]oxymethyl]-3-methylphenyl]-3-methylurea is Cc1cccc(N(N)C(=O)N(C)N)c1COc1ccnc(-c2ccccc2Cl)n1.
What is the InChIKey of 1,3-diamino-1-[2-[[2-(2-chlorophenyl)pyrimidin-4-yl]oxymethyl]-3-methylphenyl]-3-methylurea?
The InChIKey is QITVTYODMLMGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2/c1-13-6-5-9-17(27(23)20(28)26(2)22)15(13)12-29-18-10-11-24-19(25-18)14-7-3-4-8-16(14)21/h3-11H,12,22-23H2,1-2H3.
What are the key properties of 1,3-diamino-1-[2-[[2-(2-chlorophenyl)pyrimidin-4-yl]oxymethyl]-3-methylphenyl]-3-methylurea?
1,3-diamino-1-[2-[[2-(2-chlorophenyl)pyrimidin-4-yl]oxymethyl]-3-methylphenyl]-3-methylurea has a molecular weight of 412.88 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[2-[[2-(2-chlorophenyl)pyrimidin-4-yl]oxymethyl]-3-methylphenyl]-3-methylurea is sourced from PubChem (CID 146631760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).