1,3-diamino-1-[3-chloro-2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methylurea

C19H22ClN7O4 — CID 138495683

IUPAC1,3-diamino-1-[3-chloro-2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methylurea
SMILESCOc1ccc(-n2ccc(OCc3c(Cl)cccc3N(N)C(=O)N(C)N)n2)c(OC)n1
InChIInChI=1S/C19H22ClN7O4/c1-25(21)19(28)27(22)14-6-4-5-13(20)12(14)11-31-17-9-10-26(24-17)15-7-8-16(29-2)23-18(15)30-3/h4-10H,11,21-22H2,1-3H3
InChIKeyXEHAWUPPTDVKPP-UHFFFAOYSA-N
MW447.88 g/mol
LogP2.12
Rot. Bonds7

About 1,3-diamino-1-[3-chloro-2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methylurea

1,3-diamino-1-[3-chloro-2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methylurea (PubChem CID 138495683) has the molecular formula C19H22ClN7O4 and a molecular weight of 447.88 g/mol. Its IUPAC name is 1,3-diamino-1-[3-chloro-2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[3-chloro-2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methylurea
PubChem CID138495683
Molecular FormulaC19H22ClN7O4
Molecular Weight447.88 g/mol
Exact Mass447.14
IUPAC Name1,3-diamino-1-[3-chloro-2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methylurea
SMILESCOc1ccc(-n2ccc(OCc3c(Cl)cccc3N(N)C(=O)N(C)N)n2)c(OC)n1
InChIInChI=1S/C19H22ClN7O4/c1-25(21)19(28)27(22)14-6-4-5-13(20)12(14)11-31-17-9-10-26(24-17)15-7-8-16(29-2)23-18(15)30-3/h4-10H,11,21-22H2,1-3H3
InChIKeyXEHAWUPPTDVKPP-UHFFFAOYSA-N
XLogP2.12
TPSA133.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[[1-(4-bromophenyl)pyrazol-3-yl]oxymethyl]-3-chlorophenyl]urea
CID 155217756
1,3-diamino-1-[2-[[2-(2-chlorophenyl)pyrimidin-4-yl]oxymethyl]-3-methylphenyl]-3-methylurea
CID 146631760
1-[2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-4-methyltetrazol-5-one
CID 91666655
1,3-diamino-1-[3-ethyl-2-[(6-methyl-2-pyridinyl)oxymethyl]phenyl]-3-methylurea
CID 134547960
1,3-diamino-1-[2-[[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]oxymethyl]-3-methylphenyl]-3-methylurea
CID 155236372
1,3-diamino-1-[2-[(5-chloro-2-ethyl-4-hydroxyphenoxy)methyl]-3-methoxyphenyl]-3-methylurea
CID 129110114
1,3-diamino-1-[3-fluoro-2-[(6-phenyl-2-pyridinyl)oxymethyl]phenyl]-3-methylurea
CID 146631802
1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-methylphenyl]-1-methylhydrazine
CID 155217844
1,3-diamino-1-[2-(methoxymethyl)-3-methylphenyl]-3-methylurea
CID 129110313
1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-ethenylphenyl]-1-methylhydrazine
CID 155217759
1,3-diamino-1-[2-[[4-(4-methoxyphenyl)-1,3-oxazol-2-yl]oxymethyl]-3-methylphenyl]-3-methylurea
CID 144830695

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[3-chloro-2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[3-chloro-2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methylurea (CID 138495683) is 1,3-diamino-1-[3-chloro-2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[3-chloro-2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[3-chloro-2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methylurea is COc1ccc(-n2ccc(OCc3c(Cl)cccc3N(N)C(=O)N(C)N)n2)c(OC)n1.
What is the InChIKey of 1,3-diamino-1-[3-chloro-2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methylurea?
The InChIKey is XEHAWUPPTDVKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN7O4/c1-25(21)19(28)27(22)14-6-4-5-13(20)12(14)11-31-17-9-10-26(24-17)15-7-8-16(29-2)23-18(15)30-3/h4-10H,11,21-22H2,1-3H3.
What are the key properties of 1,3-diamino-1-[3-chloro-2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methylurea?
1,3-diamino-1-[3-chloro-2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methylurea has a molecular weight of 447.88 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3-chloro-2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methylurea is sourced from PubChem (CID 138495683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).