1-(1,3-benzodioxol-5-yl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea

C21H23N7O3 — CID 122315412

IUPAC1-(1,3-benzodioxol-5-yl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
SMILESCc1ccnc(Nc2cc(NCCNC(=O)Nc3ccc4c(c3)OCO4)nc(C)n2)c1
InChIInChI=1S/C21H23N7O3/c1-13-5-6-22-18(9-13)28-20-11-19(25-14(2)26-20)23-7-8-24-21(29)27-15-3-4-16-17(10-15)31-12-30-16/h3-6,9-11H,7-8,12H2,1-2H3,(H2,24,27,29)(H2,22,23,25,26,28)
InChIKeyOMMPQQSCWPSCLM-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.19
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea

1-(1,3-benzodioxol-5-yl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea (PubChem CID 122315412) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
PubChem CID122315412
Molecular FormulaC21H23N7O3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
SMILESCc1ccnc(Nc2cc(NCCNC(=O)Nc3ccc4c(c3)OCO4)nc(C)n2)c1
InChIInChI=1S/C21H23N7O3/c1-13-5-6-22-18(9-13)28-20-11-19(25-14(2)26-20)23-7-8-24-21(29)27-15-3-4-16-17(10-15)31-12-30-16/h3-6,9-11H,7-8,12H2,1-2H3,(H2,24,27,29)(H2,22,23,25,26,28)
InChIKeyOMMPQQSCWPSCLM-UHFFFAOYSA-N
XLogP3.19
TPSA122.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
CID 122316653
1-(1,3-benzodioxol-5-yl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121074987
1-(2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
CID 122315423
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
CID 122316268
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
1-(4-ethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
CID 122314590
N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 122315464
1-(5-chloro-2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
CID 122315410
1-(1,3-benzodioxol-5-yl)-3-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
CID 122296656
1-methyl-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]triazole-4-carboxamide
CID 122315557
N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2-phenoxyacetamide
CID 122315365
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 42111816

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea (CID 122315412) is 1-(1,3-benzodioxol-5-yl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea is Cc1ccnc(Nc2cc(NCCNC(=O)Nc3ccc4c(c3)OCO4)nc(C)n2)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea?
The InChIKey is OMMPQQSCWPSCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3/c1-13-5-6-22-18(9-13)28-20-11-19(25-14(2)26-20)23-7-8-24-21(29)27-15-3-4-16-17(10-15)31-12-30-16/h3-6,9-11H,7-8,12H2,1-2H3,(H2,24,27,29)(H2,22,23,25,26,28).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea has a molecular weight of 421.46 g/mol, XLogP of 3.19, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea is sourced from PubChem (CID 122315412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).