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

C16H22N6OS — CID 122295083

IUPAC1-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylurea
SMILESCc1cc(N2CCCC2)nc(NCCNC(=O)Nc2cccs2)n1
InChIInChI=1S/C16H22N6OS/c1-12-11-13(22-8-2-3-9-22)20-15(19-12)17-6-7-18-16(23)21-14-5-4-10-24-14/h4-5,10-11H,2-3,6-9H2,1H3,(H,17,19,20)(H2,18,21,23)
InChIKeyRMXXVHHMQHTPTN-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.68
Rot. Bonds6

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

1-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylurea (PubChem CID 122295083) has the molecular formula C16H22N6OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylurea.

Molecular Properties

Compound Name1-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylurea
PubChem CID122295083
Molecular FormulaC16H22N6OS
Molecular Weight346.46 g/mol
Exact Mass346.16
IUPAC Name1-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylurea
SMILESCc1cc(N2CCCC2)nc(NCCNC(=O)Nc2cccs2)n1
InChIInChI=1S/C16H22N6OS/c1-12-11-13(22-8-2-3-9-22)20-15(19-12)17-6-7-18-16(23)21-14-5-4-10-24-14/h4-5,10-11H,2-3,6-9H2,1H3,(H,17,19,20)(H2,18,21,23)
InChIKeyRMXXVHHMQHTPTN-UHFFFAOYSA-N
XLogP2.68
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.68
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-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylurea
CID 122294570
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-dimethylphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea
CID 121075665
1-(3,5-dimethoxyphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea
CID 121075650
1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 122294976
2-ethyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]butanamide
CID 121075133
4-acetyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 122295005
N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]naphthalene-1-carboxamide
CID 121075164
N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]butanamide
CID 56700364
3-fluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075153
N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-4-(trifluoromethyl)benzamide
CID 56922333

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylurea?
The IUPAC name of 1-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylurea (CID 122295083) is 1-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylurea.
What is the SMILES notation for 1-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylurea?
The canonical SMILES for 1-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylurea is Cc1cc(N2CCCC2)nc(NCCNC(=O)Nc2cccs2)n1.
What is the InChIKey of 1-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylurea?
The InChIKey is RMXXVHHMQHTPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS/c1-12-11-13(22-8-2-3-9-22)20-15(19-12)17-6-7-18-16(23)21-14-5-4-10-24-14/h4-5,10-11H,2-3,6-9H2,1H3,(H,17,19,20)(H2,18,21,23).
What are the key properties of 1-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylurea?
1-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylurea has a molecular weight of 346.46 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylurea is sourced from PubChem (CID 122295083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).