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

C17H23N5O3S — CID 70271620

IUPAC1-[4-[4-amino-6-(ethylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
SMILESCCS(=O)(=O)Cc1cc(N)nc(-c2ccc(NC(=O)NC(C)C)cc2)n1
InChIInChI=1S/C17H23N5O3S/c1-4-26(24,25)10-14-9-15(18)22-16(20-14)12-5-7-13(8-6-12)21-17(23)19-11(2)3/h5-9,11H,4,10H2,1-3H3,(H2,18,20,22)(H2,19,21,23)
InChIKeyCDNFBYTXHCZEFW-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.19
Rot. Bonds6

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

1-[4-[4-amino-6-(ethylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea (PubChem CID 70271620) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 1-[4-[4-amino-6-(ethylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[4-amino-6-(ethylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
PubChem CID70271620
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name1-[4-[4-amino-6-(ethylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
SMILESCCS(=O)(=O)Cc1cc(N)nc(-c2ccc(NC(=O)NC(C)C)cc2)n1
InChIInChI=1S/C17H23N5O3S/c1-4-26(24,25)10-14-9-15(18)22-16(20-14)12-5-7-13(8-6-12)21-17(23)19-11(2)3/h5-9,11H,4,10H2,1-3H3,(H2,18,20,22)(H2,19,21,23)
InChIKeyCDNFBYTXHCZEFW-UHFFFAOYSA-N
XLogP2.19
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.19
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-(ethylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[4-amino-6-(ethylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea (CID 70271620) is 1-[4-[4-amino-6-(ethylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[4-amino-6-(ethylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[4-amino-6-(ethylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea is CCS(=O)(=O)Cc1cc(N)nc(-c2ccc(NC(=O)NC(C)C)cc2)n1.
What is the InChIKey of 1-[4-[4-amino-6-(ethylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea?
The InChIKey is CDNFBYTXHCZEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-4-26(24,25)10-14-9-15(18)22-16(20-14)12-5-7-13(8-6-12)21-17(23)19-11(2)3/h5-9,11H,4,10H2,1-3H3,(H2,18,20,22)(H2,19,21,23).
What are the key properties of 1-[4-[4-amino-6-(ethylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea?
1-[4-[4-amino-6-(ethylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea has a molecular weight of 377.47 g/mol, XLogP of 2.19, 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-(ethylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 70271620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).