1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-naphthalen-2-ylurea

C22H23N7O — CID 121072721

IUPAC1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-naphthalen-2-ylurea
SMILESCc1cc(C)n(-c2cc(NCCNC(=O)Nc3ccc4ccccc4c3)ncn2)n1
InChIInChI=1S/C22H23N7O/c1-15-11-16(2)29(28-15)21-13-20(25-14-26-21)23-9-10-24-22(30)27-19-8-7-17-5-3-4-6-18(17)12-19/h3-8,11-14H,9-10H2,1-2H3,(H,23,25,26)(H2,24,27,30)
InChIKeyYTYYQFXSZATSCQ-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.67
Rot. Bonds6

About 1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-naphthalen-2-ylurea

1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-naphthalen-2-ylurea (PubChem CID 121072721) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-naphthalen-2-ylurea.

Molecular Properties

Compound Name1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-naphthalen-2-ylurea
PubChem CID121072721
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-naphthalen-2-ylurea
SMILESCc1cc(C)n(-c2cc(NCCNC(=O)Nc3ccc4ccccc4c3)ncn2)n1
InChIInChI=1S/C22H23N7O/c1-15-11-16(2)29(28-15)21-13-20(25-14-26-21)23-9-10-24-22(30)27-19-8-7-17-5-3-4-6-18(17)12-19/h3-8,11-14H,9-10H2,1-2H3,(H,23,25,26)(H2,24,27,30)
InChIKeyYTYYQFXSZATSCQ-UHFFFAOYSA-N
XLogP3.67
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-naphthalen-2-ylurea with MolForge

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Related Compounds

1-naphthalen-2-yl-3-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 56920649
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylacetamide
CID 56699991
1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(4-fluorophenyl)urea
CID 121072735
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-(4-fluorophenoxy)acetamide
CID 122289605
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-(2-methoxyphenyl)acetamide
CID 122289648
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-pyrrol-1-ylacetamide
CID 122289698
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,5-dimethylbenzamide
CID 121072405
(E)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2-methylphenyl)prop-2-enamide
CID 122289718
1-(3-chloro-4-methoxyphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121072680
4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 121072408
1-(3,5-dimethylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121072691
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-pyrazol-1-ylacetamide
CID 122289694

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-naphthalen-2-ylurea?
The IUPAC name of 1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-naphthalen-2-ylurea (CID 121072721) is 1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-naphthalen-2-ylurea.
What is the SMILES notation for 1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-naphthalen-2-ylurea?
The canonical SMILES for 1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-naphthalen-2-ylurea is Cc1cc(C)n(-c2cc(NCCNC(=O)Nc3ccc4ccccc4c3)ncn2)n1.
What is the InChIKey of 1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-naphthalen-2-ylurea?
The InChIKey is YTYYQFXSZATSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-15-11-16(2)29(28-15)21-13-20(25-14-26-21)23-9-10-24-22(30)27-19-8-7-17-5-3-4-6-18(17)12-19/h3-8,11-14H,9-10H2,1-2H3,(H,23,25,26)(H2,24,27,30).
What are the key properties of 1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-naphthalen-2-ylurea?
1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-naphthalen-2-ylurea has a molecular weight of 401.47 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-naphthalen-2-ylurea is sourced from PubChem (CID 121072721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).