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

C18H25N5O3S — CID 70305431

IUPAC1-[4-[4-amino-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(-c2nc(N)cc(C(C)(C)S(C)(=O)=O)n2)cc1
InChIInChI=1S/C18H25N5O3S/c1-11(2)20-17(24)21-13-8-6-12(7-9-13)16-22-14(10-15(19)23-16)18(3,4)27(5,25)26/h6-11H,1-5H3,(H2,19,22,23)(H2,20,21,24)
InChIKeyADWYHQLBHKXEKE-UHFFFAOYSA-N
MW391.50 g/mol
LogP2.54
Rot. Bonds5

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

1-[4-[4-amino-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea (PubChem CID 70305431) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is 1-[4-[4-amino-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[4-amino-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
PubChem CID70305431
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name1-[4-[4-amino-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(-c2nc(N)cc(C(C)(C)S(C)(=O)=O)n2)cc1
InChIInChI=1S/C18H25N5O3S/c1-11(2)20-17(24)21-13-8-6-12(7-9-13)16-22-14(10-15(19)23-16)18(3,4)27(5,25)26/h6-11H,1-5H3,(H2,19,22,23)(H2,20,21,24)
InChIKeyADWYHQLBHKXEKE-UHFFFAOYSA-N
XLogP2.54
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-amino-6-(ethylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
CID 70271620
1-[4-[4-amino-6-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-2-yl]phenyl]-3-methylurea
CID 70305529
1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
CID 70276349
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-(1-pyridin-3-ylethyl)urea
CID 57427713
4-(propan-2-ylcarbamoylamino)benzamide
CID 47027880
(2S)-2-amino-3,3-dimethyl-N-[4-(propan-2-ylcarbamoylamino)phenyl]butanamide
CID 119704534
N-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide
CID 70306369
1-propan-2-yl-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 56825456
1-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea
CID 50778299
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-(1H-pyrazol-5-yl)urea
CID 57427693
methyl (1Z)-N-amino-4-(propan-2-ylcarbamoylamino)benzenecarboximidothioate
CID 146539008
1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-4-yl)urea
CID 70305483

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[4-amino-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea (CID 70305431) is 1-[4-[4-amino-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[4-amino-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[4-amino-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(-c2nc(N)cc(C(C)(C)S(C)(=O)=O)n2)cc1.
What is the InChIKey of 1-[4-[4-amino-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea?
The InChIKey is ADWYHQLBHKXEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-11(2)20-17(24)21-13-8-6-12(7-9-13)16-22-14(10-15(19)23-16)18(3,4)27(5,25)26/h6-11H,1-5H3,(H2,19,22,23)(H2,20,21,24).
What are the key properties of 1-[4-[4-amino-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea?
1-[4-[4-amino-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea has a molecular weight of 391.50 g/mol, XLogP of 2.54, 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-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 70305431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).