1-[6-(4-chloro-2,5-dimethoxyanilino)-3-pyridinyl]-3-phenylurea

C20H19ClN4O3 — CID 113022483

IUPAC1-[6-(4-chloro-2,5-dimethoxyanilino)-3-pyridinyl]-3-phenylurea
SMILESCOc1cc(Nc2ccc(NC(=O)Nc3ccccc3)cn2)c(OC)cc1Cl
InChIInChI=1S/C20H19ClN4O3/c1-27-17-11-16(18(28-2)10-15(17)21)25-19-9-8-14(12-22-19)24-20(26)23-13-6-4-3-5-7-13/h3-12H,1-2H3,(H,22,25)(H2,23,24,26)
InChIKeyPQEGHPJLANDNPB-UHFFFAOYSA-N
MW398.85 g/mol
LogP5.14
Rot. Bonds6

About 1-[6-(4-chloro-2,5-dimethoxyanilino)-3-pyridinyl]-3-phenylurea

1-[6-(4-chloro-2,5-dimethoxyanilino)-3-pyridinyl]-3-phenylurea (PubChem CID 113022483) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is 1-[6-(4-chloro-2,5-dimethoxyanilino)-3-pyridinyl]-3-phenylurea.

Molecular Properties

Compound Name1-[6-(4-chloro-2,5-dimethoxyanilino)-3-pyridinyl]-3-phenylurea
PubChem CID113022483
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Name1-[6-(4-chloro-2,5-dimethoxyanilino)-3-pyridinyl]-3-phenylurea
SMILESCOc1cc(Nc2ccc(NC(=O)Nc3ccccc3)cn2)c(OC)cc1Cl
InChIInChI=1S/C20H19ClN4O3/c1-27-17-11-16(18(28-2)10-15(17)21)25-19-9-8-14(12-22-19)24-20(26)23-13-6-4-3-5-7-13/h3-12H,1-2H3,(H,22,25)(H2,23,24,26)
InChIKeyPQEGHPJLANDNPB-UHFFFAOYSA-N
XLogP5.14
TPSA84.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.85
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-(4-chloro-2,5-dimethoxyanilino)-3-pyridinyl]acetamide
CID 113022464
N-[6-(4-chloro-2,5-dimethoxyanilino)-3-pyridinyl]cyclohexanecarboxamide
CID 113022471
1-[6-(3,4-dimethoxyanilino)-3-pyridinyl]-3-phenylurea
CID 113020117
6-(4-chloro-2,5-dimethoxyanilino)-N-phenylpyridazine-3-carboxamide
CID 109126727
6-(4-chloro-2-methoxy-5-methylanilino)-N-phenylpyridine-3-carboxamide
CID 109162131
N-[5-(4-chloro-2,5-dimethoxyanilino)-2-pyridinyl]cyclopropanecarboxamide
CID 113036885
N-[6-(4-chloro-2,5-dimethoxyanilino)-3-pyridinyl]methanesulfonamide
CID 113022491
1-[5-(2,4-dimethoxyanilino)-2-pyridinyl]-3-phenylurea
CID 113034717
N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]phenyl]acetamide
CID 108992307
ethyl N-[6-(4-chloro-2-methoxy-5-methylanilino)-3-pyridinyl]carbamate
CID 113022533
1-[6-(2-ethylanilino)-3-pyridinyl]-3-phenylurea
CID 113017398
1-[6-[(2-methoxyphenyl)methylamino]-3-pyridinyl]-3-phenylurea
CID 113012390

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chloro-2,5-dimethoxyanilino)-3-pyridinyl]-3-phenylurea?
The IUPAC name of 1-[6-(4-chloro-2,5-dimethoxyanilino)-3-pyridinyl]-3-phenylurea (CID 113022483) is 1-[6-(4-chloro-2,5-dimethoxyanilino)-3-pyridinyl]-3-phenylurea.
What is the SMILES notation for 1-[6-(4-chloro-2,5-dimethoxyanilino)-3-pyridinyl]-3-phenylurea?
The canonical SMILES for 1-[6-(4-chloro-2,5-dimethoxyanilino)-3-pyridinyl]-3-phenylurea is COc1cc(Nc2ccc(NC(=O)Nc3ccccc3)cn2)c(OC)cc1Cl.
What is the InChIKey of 1-[6-(4-chloro-2,5-dimethoxyanilino)-3-pyridinyl]-3-phenylurea?
The InChIKey is PQEGHPJLANDNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-27-17-11-16(18(28-2)10-15(17)21)25-19-9-8-14(12-22-19)24-20(26)23-13-6-4-3-5-7-13/h3-12H,1-2H3,(H,22,25)(H2,23,24,26).
What are the key properties of 1-[6-(4-chloro-2,5-dimethoxyanilino)-3-pyridinyl]-3-phenylurea?
1-[6-(4-chloro-2,5-dimethoxyanilino)-3-pyridinyl]-3-phenylurea has a molecular weight of 398.85 g/mol, XLogP of 5.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chloro-2,5-dimethoxyanilino)-3-pyridinyl]-3-phenylurea is sourced from PubChem (CID 113022483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).