1-(2-aminopyrimidin-5-yl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea

C19H18Cl2N6O3S — CID 140810584

IUPAC1-(2-aminopyrimidin-5-yl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea
SMILESC[C@H](NC(=O)N(NS(=O)(=O)c1ccccc1)c1cnc(N)nc1)c1cccc(Cl)c1Cl
InChIInChI=1S/C19H18Cl2N6O3S/c1-12(15-8-5-9-16(20)17(15)21)25-19(28)27(13-10-23-18(22)24-11-13)26-31(29,30)14-6-3-2-4-7-14/h2-12,26H,1H3,(H,25,28)(H2,22,23,24)/t12-/m0/s1
InChIKeyIPLRYGSCVUAEDR-LBPRGKRZSA-N
MW481.37 g/mol
LogP3.54
Rot. Bonds6

About 1-(2-aminopyrimidin-5-yl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea

1-(2-aminopyrimidin-5-yl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea (PubChem CID 140810584) has the molecular formula C19H18Cl2N6O3S and a molecular weight of 481.37 g/mol. Its IUPAC name is 1-(2-aminopyrimidin-5-yl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(2-aminopyrimidin-5-yl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea
PubChem CID140810584
Molecular FormulaC19H18Cl2N6O3S
Molecular Weight481.37 g/mol
Exact Mass480.05
IUPAC Name1-(2-aminopyrimidin-5-yl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea
SMILESC[C@H](NC(=O)N(NS(=O)(=O)c1ccccc1)c1cnc(N)nc1)c1cccc(Cl)c1Cl
InChIInChI=1S/C19H18Cl2N6O3S/c1-12(15-8-5-9-16(20)17(15)21)25-19(28)27(13-10-23-18(22)24-11-13)26-31(29,30)14-6-3-2-4-7-14/h2-12,26H,1H3,(H,25,28)(H2,22,23,24)/t12-/m0/s1
InChIKeyIPLRYGSCVUAEDR-LBPRGKRZSA-N
XLogP3.54
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.37
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-amino-2-pyridinyl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea
CID 140810548
1-[4-(2-amino-2-methylpropyl)phenyl]-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea
CID 140810520
1-[4-[(2-aminopyrimidin-4-yl)sulfamoyl]phenyl]-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea
CID 130447673
3-[1-(2,3-dichlorophenyl)ethyl]-1-methoxy-1-(1-methylpiperidin-4-yl)urea
CID 88868027
N-[(1S)-1-(2-chlorophenyl)ethyl]benzenesulfonamide
CID 31391944
N-[1-(2-chlorophenyl)ethyl]benzenesulfonamide
CID 42999040
1-benzyl-3-[1-(2,3-dichlorophenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea;N-benzyl-1-methylpiperidin-4-amine;1-(2,3-dichlorophenyl)ethanamine
CID 159904542
2-[1-(2,3-dichlorophenyl)ethylamino]propanoic acid
CID 103914711
5-chloro-N-[1-(2,3-dichlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 86968037
2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 100772312
3-[1-(2-chlorophenyl)ethyl]-1,1-diethylurea
CID 115583154
4-(benzenesulfonylmethyl)-N-[1-(2-chlorophenyl)ethyl]benzamide
CID 55758138

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminopyrimidin-5-yl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea?
The IUPAC name of 1-(2-aminopyrimidin-5-yl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea (CID 140810584) is 1-(2-aminopyrimidin-5-yl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea.
What is the SMILES notation for 1-(2-aminopyrimidin-5-yl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea?
The canonical SMILES for 1-(2-aminopyrimidin-5-yl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea is C[C@H](NC(=O)N(NS(=O)(=O)c1ccccc1)c1cnc(N)nc1)c1cccc(Cl)c1Cl.
What is the InChIKey of 1-(2-aminopyrimidin-5-yl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea?
The InChIKey is IPLRYGSCVUAEDR-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18Cl2N6O3S/c1-12(15-8-5-9-16(20)17(15)21)25-19(28)27(13-10-23-18(22)24-11-13)26-31(29,30)14-6-3-2-4-7-14/h2-12,26H,1H3,(H,25,28)(H2,22,23,24)/t12-/m0/s1.
What are the key properties of 1-(2-aminopyrimidin-5-yl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea?
1-(2-aminopyrimidin-5-yl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea has a molecular weight of 481.37 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminopyrimidin-5-yl)-1-(benzenesulfonamido)-3-[(1S)-1-(2,3-dichlorophenyl)ethyl]urea is sourced from PubChem (CID 140810584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).