1-[4-[4-amino-6-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-2-yl]phenyl]-3-methylurea

C21H22ClN5O3S — CID 70305529

IUPAC1-[4-[4-amino-6-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-2-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(N)cc(C(C)(C)S(=O)(=O)c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C21H22ClN5O3S/c1-21(2,31(29,30)16-10-6-14(22)7-11-16)17-12-18(23)27-19(26-17)13-4-8-15(9-5-13)25-20(28)24-3/h4-12H,1-3H3,(H2,23,26,27)(H2,24,25,28)
InChIKeyMIUYRWURTUHYCS-UHFFFAOYSA-N
MW459.96 g/mol
LogP3.84
Rot. Bonds5

About 1-[4-[4-amino-6-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-2-yl]phenyl]-3-methylurea

1-[4-[4-amino-6-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-2-yl]phenyl]-3-methylurea (PubChem CID 70305529) has the molecular formula C21H22ClN5O3S and a molecular weight of 459.96 g/mol. Its IUPAC name is 1-[4-[4-amino-6-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-2-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[4-amino-6-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-2-yl]phenyl]-3-methylurea
PubChem CID70305529
Molecular FormulaC21H22ClN5O3S
Molecular Weight459.96 g/mol
Exact Mass459.11
IUPAC Name1-[4-[4-amino-6-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-2-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(N)cc(C(C)(C)S(=O)(=O)c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C21H22ClN5O3S/c1-21(2,31(29,30)16-10-6-14(22)7-11-16)17-12-18(23)27-19(26-17)13-4-8-15(9-5-13)25-20(28)24-3/h4-12H,1-3H3,(H2,23,26,27)(H2,24,25,28)
InChIKeyMIUYRWURTUHYCS-UHFFFAOYSA-N
XLogP3.84
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-2-yl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[4-amino-6-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-2-yl]phenyl]-3-methylurea (CID 70305529) is 1-[4-[4-amino-6-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-2-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[4-amino-6-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-2-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[4-amino-6-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-2-yl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2nc(N)cc(C(C)(C)S(=O)(=O)c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 1-[4-[4-amino-6-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-2-yl]phenyl]-3-methylurea?
The InChIKey is MIUYRWURTUHYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3S/c1-21(2,31(29,30)16-10-6-14(22)7-11-16)17-12-18(23)27-19(26-17)13-4-8-15(9-5-13)25-20(28)24-3/h4-12H,1-3H3,(H2,23,26,27)(H2,24,25,28).
What are the key properties of 1-[4-[4-amino-6-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-2-yl]phenyl]-3-methylurea?
1-[4-[4-amino-6-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-2-yl]phenyl]-3-methylurea has a molecular weight of 459.96 g/mol, XLogP of 3.84, 5 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-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-2-yl]phenyl]-3-methylurea is sourced from PubChem (CID 70305529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).