1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopentyl]pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea

C25H29N5O4S — CID 70271487

IUPAC1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopentyl]pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea
SMILESNc1cc(C2(S(=O)(=O)c3ccccc3)CCCC2)nc(-c2ccc(NC(=O)NCCCO)cc2)n1
InChIInChI=1S/C25H29N5O4S/c26-22-17-21(25(13-4-5-14-25)35(33,34)20-7-2-1-3-8-20)29-23(30-22)18-9-11-19(12-10-18)28-24(32)27-15-6-16-31/h1-3,7-12,17,31H,4-6,13-16H2,(H2,26,29,30)(H2,27,28,32)
InChIKeyJRBRMVSMLFQGFI-UHFFFAOYSA-N
MW495.61 g/mol
LogP3.47
Rot. Bonds8

About 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopentyl]pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea

1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopentyl]pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea (PubChem CID 70271487) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopentyl]pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopentyl]pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea
PubChem CID70271487
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopentyl]pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea
SMILESNc1cc(C2(S(=O)(=O)c3ccccc3)CCCC2)nc(-c2ccc(NC(=O)NCCCO)cc2)n1
InChIInChI=1S/C25H29N5O4S/c26-22-17-21(25(13-4-5-14-25)35(33,34)20-7-2-1-3-8-20)29-23(30-22)18-9-11-19(12-10-18)28-24(32)27-15-6-16-31/h1-3,7-12,17,31H,4-6,13-16H2,(H2,26,29,30)(H2,27,28,32)
InChIKeyJRBRMVSMLFQGFI-UHFFFAOYSA-N
XLogP3.47
TPSA147.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-amino-6-[4-(benzenesulfonyl)oxan-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 70273277
1-[4-[4-amino-6-(1-methylsulfonylcyclopentyl)pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea
CID 70271418
1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-[(1-hydroxycyclopropyl)methyl]urea
CID 70275219
1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 70274396
1-[4-[4-amino-6-(1-pyridin-2-ylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 70271478
1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
CID 70276349
1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(1H-imidazol-2-ylmethyl)urea
CID 70273263
1-[4-[4-amino-6-[1-(2-chlorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 70273732
1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 70275044
1-[4-[4-amino-6-[1-(2-hydroxyethylsulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-propylurea
CID 70271077
1-[4-[4-amino-6-[1-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 70272483
1-(2-aminoethyl)-3-[4-[4-amino-6-(1-ethylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]urea
CID 70276343

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopentyl]pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea?
The IUPAC name of 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopentyl]pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea (CID 70271487) is 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopentyl]pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea.
What is the SMILES notation for 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopentyl]pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea?
The canonical SMILES for 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopentyl]pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea is Nc1cc(C2(S(=O)(=O)c3ccccc3)CCCC2)nc(-c2ccc(NC(=O)NCCCO)cc2)n1.
What is the InChIKey of 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopentyl]pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea?
The InChIKey is JRBRMVSMLFQGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c26-22-17-21(25(13-4-5-14-25)35(33,34)20-7-2-1-3-8-20)29-23(30-22)18-9-11-19(12-10-18)28-24(32)27-15-6-16-31/h1-3,7-12,17,31H,4-6,13-16H2,(H2,26,29,30)(H2,27,28,32).
What are the key properties of 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopentyl]pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea?
1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopentyl]pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea has a molecular weight of 495.61 g/mol, XLogP of 3.47, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopentyl]pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea is sourced from PubChem (CID 70271487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).