1-[4-(2-butyltetrazol-5-yl)phenyl]-3-(4-methyl-3-pyridinyl)urea

C18H21N7O — CID 122455276

IUPAC1-[4-(2-butyltetrazol-5-yl)phenyl]-3-(4-methyl-3-pyridinyl)urea
SMILESCCCCn1nnc(-c2ccc(NC(=O)Nc3cnccc3C)cc2)n1
InChIInChI=1S/C18H21N7O/c1-3-4-11-25-23-17(22-24-25)14-5-7-15(8-6-14)20-18(26)21-16-12-19-10-9-13(16)2/h5-10,12H,3-4,11H2,1-2H3,(H2,20,21,26)
InChIKeyVPRKMQMPJMFOKV-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.49
Rot. Bonds6

About 1-[4-(2-butyltetrazol-5-yl)phenyl]-3-(4-methyl-3-pyridinyl)urea

1-[4-(2-butyltetrazol-5-yl)phenyl]-3-(4-methyl-3-pyridinyl)urea (PubChem CID 122455276) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-[4-(2-butyltetrazol-5-yl)phenyl]-3-(4-methyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[4-(2-butyltetrazol-5-yl)phenyl]-3-(4-methyl-3-pyridinyl)urea
PubChem CID122455276
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name1-[4-(2-butyltetrazol-5-yl)phenyl]-3-(4-methyl-3-pyridinyl)urea
SMILESCCCCn1nnc(-c2ccc(NC(=O)Nc3cnccc3C)cc2)n1
InChIInChI=1S/C18H21N7O/c1-3-4-11-25-23-17(22-24-25)14-5-7-15(8-6-14)20-18(26)21-16-12-19-10-9-13(16)2/h5-10,12H,3-4,11H2,1-2H3,(H2,20,21,26)
InChIKeyVPRKMQMPJMFOKV-UHFFFAOYSA-N
XLogP3.49
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-bis(4-methyl-3-pyridinyl)urea
CID 86818735
methyl 4-methyl-3-[4-[(4-methyl-3-pyridinyl)carbamoylamino]phenyl]benzoate
CID 24829474
1-ethyl-3-(4-methyl-3-pyridinyl)urea
CID 115776522
5-[4-[(Z)-but-2-en-2-yl]phenyl]-2-pentyltetrazole
CID 173339774
2-butyl-5-(4-nitrophenyl)tetrazole
CID 122455237
N-(4-methyl-3-pyridinyl)-2-(propylamino)acetamide
CID 63327491
2-fluoro-4-[(4-methyl-3-pyridinyl)carbamoylamino]benzoic acid
CID 107796272
2-[5-(4-butoxyphenyl)tetrazol-2-yl]-N-(3,4-dichlorophenyl)acetamide
CID 3136442
(2R)-2-[(4-methyl-3-pyridinyl)carbamoylamino]pentanoic acid
CID 107566981
4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid
CID 135209195
2-[5-(4-butoxyphenyl)tetrazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 3166708
[4-(2-decyltetrazol-5-yl)phenyl] 4-decoxybenzoate
CID 102108808

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-butyltetrazol-5-yl)phenyl]-3-(4-methyl-3-pyridinyl)urea?
The IUPAC name of 1-[4-(2-butyltetrazol-5-yl)phenyl]-3-(4-methyl-3-pyridinyl)urea (CID 122455276) is 1-[4-(2-butyltetrazol-5-yl)phenyl]-3-(4-methyl-3-pyridinyl)urea.
What is the SMILES notation for 1-[4-(2-butyltetrazol-5-yl)phenyl]-3-(4-methyl-3-pyridinyl)urea?
The canonical SMILES for 1-[4-(2-butyltetrazol-5-yl)phenyl]-3-(4-methyl-3-pyridinyl)urea is CCCCn1nnc(-c2ccc(NC(=O)Nc3cnccc3C)cc2)n1.
What is the InChIKey of 1-[4-(2-butyltetrazol-5-yl)phenyl]-3-(4-methyl-3-pyridinyl)urea?
The InChIKey is VPRKMQMPJMFOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O/c1-3-4-11-25-23-17(22-24-25)14-5-7-15(8-6-14)20-18(26)21-16-12-19-10-9-13(16)2/h5-10,12H,3-4,11H2,1-2H3,(H2,20,21,26).
What are the key properties of 1-[4-(2-butyltetrazol-5-yl)phenyl]-3-(4-methyl-3-pyridinyl)urea?
1-[4-(2-butyltetrazol-5-yl)phenyl]-3-(4-methyl-3-pyridinyl)urea has a molecular weight of 351.41 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-butyltetrazol-5-yl)phenyl]-3-(4-methyl-3-pyridinyl)urea is sourced from PubChem (CID 122455276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).