[4-[4-amino-6-(pyridin-4-ylsulfinylmethyl)pyrimidin-2-yl]phenyl]urea

C17H16N6O2S — CID 70306557

IUPAC[4-[4-amino-6-(pyridin-4-ylsulfinylmethyl)pyrimidin-2-yl]phenyl]urea
SMILESNC(=O)Nc1ccc(-c2nc(N)cc(CS(=O)c3ccncc3)n2)cc1
InChIInChI=1S/C17H16N6O2S/c18-15-9-13(10-26(25)14-5-7-20-8-6-14)21-16(23-15)11-1-3-12(4-2-11)22-17(19)24/h1-9H,10H2,(H2,18,21,23)(H3,19,22,24)
InChIKeyAKLSPGIKQPMJPY-UHFFFAOYSA-N
MW368.42 g/mol
LogP1.92
Rot. Bonds5

About [4-[4-amino-6-(pyridin-4-ylsulfinylmethyl)pyrimidin-2-yl]phenyl]urea

[4-[4-amino-6-(pyridin-4-ylsulfinylmethyl)pyrimidin-2-yl]phenyl]urea (PubChem CID 70306557) has the molecular formula C17H16N6O2S and a molecular weight of 368.42 g/mol. Its IUPAC name is [4-[4-amino-6-(pyridin-4-ylsulfinylmethyl)pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name[4-[4-amino-6-(pyridin-4-ylsulfinylmethyl)pyrimidin-2-yl]phenyl]urea
PubChem CID70306557
Molecular FormulaC17H16N6O2S
Molecular Weight368.42 g/mol
Exact Mass368.11
IUPAC Name[4-[4-amino-6-(pyridin-4-ylsulfinylmethyl)pyrimidin-2-yl]phenyl]urea
SMILESNC(=O)Nc1ccc(-c2nc(N)cc(CS(=O)c3ccncc3)n2)cc1
InChIInChI=1S/C17H16N6O2S/c18-15-9-13(10-26(25)14-5-7-20-8-6-14)21-16(23-15)11-1-3-12(4-2-11)22-17(19)24/h1-9H,10H2,(H2,18,21,23)(H3,19,22,24)
InChIKeyAKLSPGIKQPMJPY-UHFFFAOYSA-N
XLogP1.92
TPSA136.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(pyridin-4-ylmethylamino)phenyl]urea
CID 43744908
[4-[4-amino-6-[1-(4-fluorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea
CID 70271281
N-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-1H-pyrazole-5-carboxamide
CID 70274596
1-[4-[4-amino-6-(ethylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
CID 70271620
N-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide
CID 70306369
[4-[4-amino-6-[1-(2-methylphenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea
CID 70272966
1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-4-yl)urea
CID 70305483
1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-3-yl)urea
CID 70306670
N-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(furan-2-yl)propanamide
CID 70274887
N-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3,4-dihydro-2H-pyran-5-carboxamide
CID 70275853
1-[4-[4-amino-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea
CID 70305655
[4-[4,6-bis(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea
CID 126734946

Frequently Asked Questions

What is the IUPAC name of [4-[4-amino-6-(pyridin-4-ylsulfinylmethyl)pyrimidin-2-yl]phenyl]urea?
The IUPAC name of [4-[4-amino-6-(pyridin-4-ylsulfinylmethyl)pyrimidin-2-yl]phenyl]urea (CID 70306557) is [4-[4-amino-6-(pyridin-4-ylsulfinylmethyl)pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for [4-[4-amino-6-(pyridin-4-ylsulfinylmethyl)pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for [4-[4-amino-6-(pyridin-4-ylsulfinylmethyl)pyrimidin-2-yl]phenyl]urea is NC(=O)Nc1ccc(-c2nc(N)cc(CS(=O)c3ccncc3)n2)cc1.
What is the InChIKey of [4-[4-amino-6-(pyridin-4-ylsulfinylmethyl)pyrimidin-2-yl]phenyl]urea?
The InChIKey is AKLSPGIKQPMJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2S/c18-15-9-13(10-26(25)14-5-7-20-8-6-14)21-16(23-15)11-1-3-12(4-2-11)22-17(19)24/h1-9H,10H2,(H2,18,21,23)(H3,19,22,24).
What are the key properties of [4-[4-amino-6-(pyridin-4-ylsulfinylmethyl)pyrimidin-2-yl]phenyl]urea?
[4-[4-amino-6-(pyridin-4-ylsulfinylmethyl)pyrimidin-2-yl]phenyl]urea has a molecular weight of 368.42 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-amino-6-(pyridin-4-ylsulfinylmethyl)pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 70306557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).