1-(3,5-dimethoxyphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea

C20H28N6O3 — CID 121075650

IUPAC1-(3,5-dimethoxyphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea
SMILESCOc1cc(NC(=O)NCCNc2nc(C)cc(N3CCCC3)n2)cc(OC)c1
InChIInChI=1S/C20H28N6O3/c1-14-10-18(26-8-4-5-9-26)25-19(23-14)21-6-7-22-20(27)24-15-11-16(28-2)13-17(12-15)29-3/h10-13H,4-9H2,1-3H3,(H,21,23,25)(H2,22,24,27)
InChIKeyFQJWHPCFNAHMFU-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.64
Rot. Bonds8

About 1-(3,5-dimethoxyphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea

1-(3,5-dimethoxyphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea (PubChem CID 121075650) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea
PubChem CID121075650
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name1-(3,5-dimethoxyphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea
SMILESCOc1cc(NC(=O)NCCNc2nc(C)cc(N3CCCC3)n2)cc(OC)c1
InChIInChI=1S/C20H28N6O3/c1-14-10-18(26-8-4-5-9-26)25-19(23-14)21-6-7-22-20(27)24-15-11-16(28-2)13-17(12-15)29-3/h10-13H,4-9H2,1-3H3,(H,21,23,25)(H2,22,24,27)
InChIKeyFQJWHPCFNAHMFU-UHFFFAOYSA-N
XLogP2.64
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethylphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea
CID 121075665
1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea
CID 122294845
1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]urea
CID 122294332
1-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylurea
CID 122295083
1-(4-methoxyphenyl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 50944516
1-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylurea
CID 122294570
2-methoxy-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 50945981
1-(3,5-dimethoxyphenyl)-3-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea
CID 122352279
2-ethyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]butanamide
CID 121075133
N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]butanamide
CID 56700364
1-(3-chloro-4-methylphenyl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea
CID 121075689
4-acetyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 122295005

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea (CID 121075650) is 1-(3,5-dimethoxyphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea is COc1cc(NC(=O)NCCNc2nc(C)cc(N3CCCC3)n2)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea?
The InChIKey is FQJWHPCFNAHMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-14-10-18(26-8-4-5-9-26)25-19(23-14)21-6-7-22-20(27)24-15-11-16(28-2)13-17(12-15)29-3/h10-13H,4-9H2,1-3H3,(H,21,23,25)(H2,22,24,27).
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea?
1-(3,5-dimethoxyphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea has a molecular weight of 400.48 g/mol, XLogP of 2.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea is sourced from PubChem (CID 121075650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).