1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-propan-2-ylurea

C19H26N4O — CID 113018099

IUPAC1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(Nc2ccccc2C(C)(C)C)nc1
InChIInChI=1S/C19H26N4O/c1-13(2)21-18(24)22-14-10-11-17(20-12-14)23-16-9-7-6-8-15(16)19(3,4)5/h6-13H,1-5H3,(H,20,23)(H2,21,22,24)
InChIKeyMGQHIZKSIDRLIG-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.65
Rot. Bonds4

About 1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-propan-2-ylurea

1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-propan-2-ylurea (PubChem CID 113018099) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-propan-2-ylurea
PubChem CID113018099
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(Nc2ccccc2C(C)(C)C)nc1
InChIInChI=1S/C19H26N4O/c1-13(2)21-18(24)22-14-10-11-17(20-12-14)23-16-9-7-6-8-15(16)19(3,4)5/h6-13H,1-5H3,(H,20,23)(H2,21,22,24)
InChIKeyMGQHIZKSIDRLIG-UHFFFAOYSA-N
XLogP4.65
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-cyclohexylurea
CID 113018093
methyl N-[6-(2-tert-butylanilino)-3-pyridinyl]carbamate
CID 113018094
N-[6-(2-tert-butylanilino)-3-pyridinyl]-2-ethylbutanamide
CID 113018058
1-[6-(2-ethoxyanilino)-3-pyridinyl]-3-propan-2-ylurea
CID 113019637
1-[6-(4-bromo-2-methylanilino)-3-pyridinyl]-3-propan-2-ylurea
CID 113021512
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
1-[6-(3,5-dimethylanilino)-3-pyridinyl]-3-propan-2-ylurea
CID 113017108
1-[5-(2-bromoanilino)-2-pyridinyl]-3-propan-2-ylurea
CID 113035995
N-[5-(2-tert-butylanilino)-2-pyridinyl]cyclopropanecarboxamide
CID 113032896
1-[5-(2-tert-butylanilino)-2-pyridinyl]-3-cyclopropylurea
CID 113032920
1-propan-2-yl-3-[6-(propylamino)-3-pyridinyl]urea
CID 113009101

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-propan-2-ylurea?
The IUPAC name of 1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-propan-2-ylurea (CID 113018099) is 1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(Nc2ccccc2C(C)(C)C)nc1.
What is the InChIKey of 1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-propan-2-ylurea?
The InChIKey is MGQHIZKSIDRLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O/c1-13(2)21-18(24)22-14-10-11-17(20-12-14)23-16-9-7-6-8-15(16)19(3,4)5/h6-13H,1-5H3,(H,20,23)(H2,21,22,24).
What are the key properties of 1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-propan-2-ylurea?
1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-propan-2-ylurea has a molecular weight of 326.44 g/mol, XLogP of 4.65, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-propan-2-ylurea is sourced from PubChem (CID 113018099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).