1-[6-(4-bromo-2-methylanilino)-3-pyridinyl]-3-propan-2-ylurea

C16H19BrN4O — CID 113021512

IUPAC1-[6-(4-bromo-2-methylanilino)-3-pyridinyl]-3-propan-2-ylurea
SMILESCc1cc(Br)ccc1Nc1ccc(NC(=O)NC(C)C)cn1
InChIInChI=1S/C16H19BrN4O/c1-10(2)19-16(22)20-13-5-7-15(18-9-13)21-14-6-4-12(17)8-11(14)3/h4-10H,1-3H3,(H,18,21)(H2,19,20,22)
InChIKeyCRWBGYMTBFJYKR-UHFFFAOYSA-N
MW363.26 g/mol
LogP4.43
Rot. Bonds4

About 1-[6-(4-bromo-2-methylanilino)-3-pyridinyl]-3-propan-2-ylurea

1-[6-(4-bromo-2-methylanilino)-3-pyridinyl]-3-propan-2-ylurea (PubChem CID 113021512) has the molecular formula C16H19BrN4O and a molecular weight of 363.26 g/mol. Its IUPAC name is 1-[6-(4-bromo-2-methylanilino)-3-pyridinyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[6-(4-bromo-2-methylanilino)-3-pyridinyl]-3-propan-2-ylurea
PubChem CID113021512
Molecular FormulaC16H19BrN4O
Molecular Weight363.26 g/mol
Exact Mass362.07
IUPAC Name1-[6-(4-bromo-2-methylanilino)-3-pyridinyl]-3-propan-2-ylurea
SMILESCc1cc(Br)ccc1Nc1ccc(NC(=O)NC(C)C)cn1
InChIInChI=1S/C16H19BrN4O/c1-10(2)19-16(22)20-13-5-7-15(18-9-13)21-14-6-4-12(17)8-11(14)3/h4-10H,1-3H3,(H,18,21)(H2,19,20,22)
InChIKeyCRWBGYMTBFJYKR-UHFFFAOYSA-N
XLogP4.43
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[6-(3,5-dimethylanilino)-3-pyridinyl]-3-propan-2-ylurea
CID 113017108
1-[6-(2,4-difluoroanilino)-3-pyridinyl]-3-propan-2-ylurea
CID 113021903
1-[6-(2,4-dichloroanilino)-3-pyridinyl]-3-propan-2-ylurea
CID 113022247
N-[6-(4-bromo-2-methylanilino)-3-pyridinyl]-3-methylbenzamide
CID 113021502
1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-propan-2-ylurea
CID 113018099
N-[6-(4-bromo-2-methylanilino)-3-pyridinyl]oxane-4-carboxamide
CID 113021511
1-[5-[4-(diethylamino)-2-methylanilino]-2-pyridinyl]-3-propan-2-ylurea
CID 113036973
1-[6-(2-ethoxyanilino)-3-pyridinyl]-3-propan-2-ylurea
CID 113019637
2-(4-bromo-2-methylanilino)-5-(dimethylsulfamoylamino)pyridine
CID 113021518
1-(4-bromophenyl)-3-propan-2-ylurea
CID 3403454
1-(5-bromo-3-methyl-2-pyridinyl)-3-propan-2-ylurea
CID 83170861
1-[6-(4-bromo-2-methylanilino)pyridazin-3-yl]-3-phenylurea
CID 113050162

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-bromo-2-methylanilino)-3-pyridinyl]-3-propan-2-ylurea?
The IUPAC name of 1-[6-(4-bromo-2-methylanilino)-3-pyridinyl]-3-propan-2-ylurea (CID 113021512) is 1-[6-(4-bromo-2-methylanilino)-3-pyridinyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[6-(4-bromo-2-methylanilino)-3-pyridinyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[6-(4-bromo-2-methylanilino)-3-pyridinyl]-3-propan-2-ylurea is Cc1cc(Br)ccc1Nc1ccc(NC(=O)NC(C)C)cn1.
What is the InChIKey of 1-[6-(4-bromo-2-methylanilino)-3-pyridinyl]-3-propan-2-ylurea?
The InChIKey is CRWBGYMTBFJYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O/c1-10(2)19-16(22)20-13-5-7-15(18-9-13)21-14-6-4-12(17)8-11(14)3/h4-10H,1-3H3,(H,18,21)(H2,19,20,22).
What are the key properties of 1-[6-(4-bromo-2-methylanilino)-3-pyridinyl]-3-propan-2-ylurea?
1-[6-(4-bromo-2-methylanilino)-3-pyridinyl]-3-propan-2-ylurea has a molecular weight of 363.26 g/mol, XLogP of 4.43, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-bromo-2-methylanilino)-3-pyridinyl]-3-propan-2-ylurea is sourced from PubChem (CID 113021512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).