1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea

C23H25N5O3S — CID 70276349

IUPAC1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(-c2nc(N)cc(C3(S(=O)(=O)c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C23H25N5O3S/c1-15(2)25-22(29)26-17-10-8-16(9-11-17)21-27-19(14-20(24)28-21)23(12-13-23)32(30,31)18-6-4-3-5-7-18/h3-11,14-15H,12-13H2,1-2H3,(H2,24,27,28)(H2,25,26,29)
InChIKeyJYRIFJWKRLUEFF-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.72
Rot. Bonds6

About 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea

1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea (PubChem CID 70276349) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
PubChem CID70276349
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(-c2nc(N)cc(C3(S(=O)(=O)c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C23H25N5O3S/c1-15(2)25-22(29)26-17-10-8-16(9-11-17)21-27-19(14-20(24)28-21)23(12-13-23)32(30,31)18-6-4-3-5-7-18/h3-11,14-15H,12-13H2,1-2H3,(H2,24,27,28)(H2,25,26,29)
InChIKeyJYRIFJWKRLUEFF-UHFFFAOYSA-N
XLogP3.72
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-(5-methyl-1,2-oxazol-3-yl)urea
CID 70275044
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-(benzenesulfonyl)cyclopentyl]pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea
CID 70271487
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-[4-(benzenesulfonyl)oxan-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 70273277
1-[4-[4-amino-6-(1-pyridin-2-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea
CID 70274078
[4-[4-amino-6-[1-(4-fluorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea
CID 70271281
[4-[4-amino-6-[1-(2-methylphenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea
CID 70272966
1-[4-[4-amino-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
CID 70305431
1-[4-[4-amino-6-(ethylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
CID 70271620
1-[4-[4-amino-6-[1-(2-chlorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 70273732

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea (CID 70276349) is 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(-c2nc(N)cc(C3(S(=O)(=O)c4ccccc4)CC3)n2)cc1.
What is the InChIKey of 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea?
The InChIKey is JYRIFJWKRLUEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-15(2)25-22(29)26-17-10-8-16(9-11-17)21-27-19(14-20(24)28-21)23(12-13-23)32(30,31)18-6-4-3-5-7-18/h3-11,14-15H,12-13H2,1-2H3,(H2,24,27,28)(H2,25,26,29).
What are the key properties of 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea?
1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea has a molecular weight of 451.55 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 70276349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).