1-(4-methoxyphenyl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea

C19H26N6O2 — CID 50944516

IUPAC1-(4-methoxyphenyl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
SMILESCOc1ccc(NC(=O)NCCNc2cc(N3CCCC3)nc(C)n2)cc1
InChIInChI=1S/C19H26N6O2/c1-14-22-17(13-18(23-14)25-11-3-4-12-25)20-9-10-21-19(26)24-15-5-7-16(27-2)8-6-15/h5-8,13H,3-4,9-12H2,1-2H3,(H,20,22,23)(H2,21,24,26)
InChIKeyUYESPOXOLSHQRR-UHFFFAOYSA-N
MW370.46 g/mol
LogP2.63
Rot. Bonds7

About 1-(4-methoxyphenyl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea

1-(4-methoxyphenyl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea (PubChem CID 50944516) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
PubChem CID50944516
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Name1-(4-methoxyphenyl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
SMILESCOc1ccc(NC(=O)NCCNc2cc(N3CCCC3)nc(C)n2)cc1
InChIInChI=1S/C19H26N6O2/c1-14-22-17(13-18(23-14)25-11-3-4-12-25)20-9-10-21-19(26)24-15-5-7-16(27-2)8-6-15/h5-8,13H,3-4,9-12H2,1-2H3,(H,20,22,23)(H2,21,24,26)
InChIKeyUYESPOXOLSHQRR-UHFFFAOYSA-N
XLogP2.63
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylphenyl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 50945080
1-(2-methoxyphenyl)-3-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122326342
1-(1,3-benzodioxol-5-yl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121074987
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121074995
1-(4-chlorophenyl)-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121074997
1-(2-methylphenyl)-3-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122326346
N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112868473
1-(2,3-dimethylphenyl)-3-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122326344
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]propanamide
CID 121074644
1-(3,5-dimethoxyphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea
CID 121075650
1-(2,5-dimethoxyphenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50748140
4-[6-(ethylamino)-2-methylpyrimidin-4-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 50944540

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea (CID 50944516) is 1-(4-methoxyphenyl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea is COc1ccc(NC(=O)NCCNc2cc(N3CCCC3)nc(C)n2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea?
The InChIKey is UYESPOXOLSHQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2/c1-14-22-17(13-18(23-14)25-11-3-4-12-25)20-9-10-21-19(26)24-15-5-7-16(27-2)8-6-15/h5-8,13H,3-4,9-12H2,1-2H3,(H,20,22,23)(H2,21,24,26).
What are the key properties of 1-(4-methoxyphenyl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea?
1-(4-methoxyphenyl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea has a molecular weight of 370.46 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea is sourced from PubChem (CID 50944516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).