1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea

C21H25N7O3 — CID 121072696

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
SMILESCc1cc(C)n(-c2cc(NCCNC(=O)Nc3ccc4c(c3)OCCO4)nc(C)n2)n1
InChIInChI=1S/C21H25N7O3/c1-13-10-14(2)28(27-13)20-12-19(24-15(3)25-20)22-6-7-23-21(29)26-16-4-5-17-18(11-16)31-9-8-30-17/h4-5,10-12H,6-9H2,1-3H3,(H,22,24,25)(H2,23,26,29)
InChIKeyNLKSRJQAMYUMKP-UHFFFAOYSA-N
MW423.48 g/mol
LogP2.59
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea (PubChem CID 121072696) has the molecular formula C21H25N7O3 and a molecular weight of 423.48 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
PubChem CID121072696
Molecular FormulaC21H25N7O3
Molecular Weight423.48 g/mol
Exact Mass423.20
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
SMILESCc1cc(C)n(-c2cc(NCCNC(=O)Nc3ccc4c(c3)OCCO4)nc(C)n2)n1
InChIInChI=1S/C21H25N7O3/c1-13-10-14(2)28(27-13)20-12-19(24-15(3)25-20)22-6-7-23-21(29)26-16-4-5-17-18(11-16)31-9-8-30-17/h4-5,10-12H,6-9H2,1-3H3,(H,22,24,25)(H2,23,26,29)
InChIKeyNLKSRJQAMYUMKP-UHFFFAOYSA-N
XLogP2.59
TPSA115.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(4-fluorophenyl)urea
CID 121072735
1-(3,5-dimethylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121072691
1-(3-chloro-4-methoxyphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121072680
1-(1,3-benzodioxol-5-yl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121074987
1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 121072683
1-(2,3-dimethylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121072688
1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(2-fluorophenyl)urea
CID 121072684
(3S)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 122290131
1-(1,3-benzodioxol-5-yl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
CID 122315412
1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-naphthalen-2-ylurea
CID 121072721
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3,5-dimethylbenzamide
CID 121074472
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-4-ethylbenzamide
CID 121072362

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea (CID 121072696) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea is Cc1cc(C)n(-c2cc(NCCNC(=O)Nc3ccc4c(c3)OCCO4)nc(C)n2)n1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea?
The InChIKey is NLKSRJQAMYUMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O3/c1-13-10-14(2)28(27-13)20-12-19(24-15(3)25-20)22-6-7-23-21(29)26-16-4-5-17-18(11-16)31-9-8-30-17/h4-5,10-12H,6-9H2,1-3H3,(H,22,24,25)(H2,23,26,29).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea has a molecular weight of 423.48 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea is sourced from PubChem (CID 121072696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).