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

C20H27N5O4S — CID 70271418

IUPAC1-[4-[4-amino-6-(1-methylsulfonylcyclopentyl)pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea
SMILESCS(=O)(=O)C1(c2cc(N)nc(-c3ccc(NC(=O)NCCCO)cc3)n2)CCCC1
InChIInChI=1S/C20H27N5O4S/c1-30(28,29)20(9-2-3-10-20)16-13-17(21)25-18(24-16)14-5-7-15(8-6-14)23-19(27)22-11-4-12-26/h5-8,13,26H,2-4,9-12H2,1H3,(H2,21,24,25)(H2,22,23,27)
InChIKeyDMCNAEUJKZMXGK-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.04
Rot. Bonds7

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

1-[4-[4-amino-6-(1-methylsulfonylcyclopentyl)pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea (PubChem CID 70271418) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is 1-[4-[4-amino-6-(1-methylsulfonylcyclopentyl)pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-6-(1-methylsulfonylcyclopentyl)pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea
PubChem CID70271418
Molecular FormulaC20H27N5O4S
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC Name1-[4-[4-amino-6-(1-methylsulfonylcyclopentyl)pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea
SMILESCS(=O)(=O)C1(c2cc(N)nc(-c3ccc(NC(=O)NCCCO)cc3)n2)CCCC1
InChIInChI=1S/C20H27N5O4S/c1-30(28,29)20(9-2-3-10-20)16-13-17(21)25-18(24-16)14-5-7-15(8-6-14)23-19(27)22-11-4-12-26/h5-8,13,26H,2-4,9-12H2,1H3,(H2,21,24,25)(H2,22,23,27)
InChIKeyDMCNAEUJKZMXGK-UHFFFAOYSA-N
XLogP2.04
TPSA147.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.04
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-[1-(benzenesulfonyl)cyclopentyl]pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea
CID 70271487
1-[4-[4-amino-6-[1-(2-hydroxyethylsulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-propylurea
CID 70271077
1-(2-aminoethyl)-3-[4-[4-amino-6-(1-ethylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]urea
CID 70276343
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-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 70272483
1-[4-[4-amino-6-[1-(2-chlorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 70273732
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-(4-methylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
CID 70274076
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-propan-2-ylurea
CID 70276349
1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 70274396
1-[4-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea
CID 70273216

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-(1-methylsulfonylcyclopentyl)pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea?
The IUPAC name of 1-[4-[4-amino-6-(1-methylsulfonylcyclopentyl)pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea (CID 70271418) is 1-[4-[4-amino-6-(1-methylsulfonylcyclopentyl)pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea.
What is the SMILES notation for 1-[4-[4-amino-6-(1-methylsulfonylcyclopentyl)pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea?
The canonical SMILES for 1-[4-[4-amino-6-(1-methylsulfonylcyclopentyl)pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea is CS(=O)(=O)C1(c2cc(N)nc(-c3ccc(NC(=O)NCCCO)cc3)n2)CCCC1.
What is the InChIKey of 1-[4-[4-amino-6-(1-methylsulfonylcyclopentyl)pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea?
The InChIKey is DMCNAEUJKZMXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S/c1-30(28,29)20(9-2-3-10-20)16-13-17(21)25-18(24-16)14-5-7-15(8-6-14)23-19(27)22-11-4-12-26/h5-8,13,26H,2-4,9-12H2,1H3,(H2,21,24,25)(H2,22,23,27).
What are the key properties of 1-[4-[4-amino-6-(1-methylsulfonylcyclopentyl)pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea?
1-[4-[4-amino-6-(1-methylsulfonylcyclopentyl)pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea has a molecular weight of 433.53 g/mol, XLogP of 2.04, 7 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-methylsulfonylcyclopentyl)pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea is sourced from PubChem (CID 70271418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).