5-[3-(4-isocyanophenyl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine

C21H19N5O3S — CID 159472513

IUPAC5-[3-(4-isocyanophenyl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine
SMILES[C-]#[N+]c1ccc(S(=O)(=O)c2cc(-c3cnc(N)nc3)cc(N3CCOCC3)c2)cc1
InChIInChI=1S/C21H19N5O3S/c1-23-17-2-4-19(5-3-17)30(27,28)20-11-15(16-13-24-21(22)25-14-16)10-18(12-20)26-6-8-29-9-7-26/h2-5,10-14H,6-9H2,(H2,22,24,25)
InChIKeyLVZDGYLVCITATC-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.95
Rot. Bonds4

About 5-[3-(4-isocyanophenyl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine

5-[3-(4-isocyanophenyl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine (PubChem CID 159472513) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 5-[3-(4-isocyanophenyl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[3-(4-isocyanophenyl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine
PubChem CID159472513
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name5-[3-(4-isocyanophenyl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine
SMILES[C-]#[N+]c1ccc(S(=O)(=O)c2cc(-c3cnc(N)nc3)cc(N3CCOCC3)c2)cc1
InChIInChI=1S/C21H19N5O3S/c1-23-17-2-4-19(5-3-17)30(27,28)20-11-15(16-13-24-21(22)25-14-16)10-18(12-20)26-6-8-29-9-7-26/h2-5,10-14H,6-9H2,(H2,22,24,25)
InChIKeyLVZDGYLVCITATC-UHFFFAOYSA-N
XLogP2.95
TPSA102.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 5-[3-(4-isocyanophenyl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-(1H-indol-3-ylsulfonyl)-5-morpholin-4-ylphenyl]pyrimidin-2-amine
CID 146177497
3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidine-1-carboxamide
CID 146177464
5-[3-(1-tert-butylazetidin-3-yl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine
CID 175086964
5-[3-(1H-indol-5-ylmethylsulfonyl)-5-morpholin-4-ylphenyl]pyrimidin-2-amine
CID 146177523
1-[3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one
CID 146177471
1-[4-[[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylmethyl]anilino]-2-methylpropan-2-ol
CID 146177462
4-(4-isocyanophenyl)morpholine
CID 2771564
4-[3-benzylsulfonyl-5-[2-(cyclopropylmethyl)pyrimidin-5-yl]phenyl]morpholine
CID 161293393
3-(benzenesulfonyl)-5-morpholin-4-ylbenzoic acid
CID 146173833
N-cyclopropyl-5-[3-morpholin-4-yl-5-(oxolan-3-ylsulfonyl)phenyl]pyrimidin-2-amine
CID 146177394
N-methyl-5-(3-methyl-5-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 170120856
5-(4-morpholin-4-yl-6-phenylsulfanyl-2-pyridinyl)pyrimidin-2-amine
CID 146177512

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-isocyanophenyl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine?
The IUPAC name of 5-[3-(4-isocyanophenyl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine (CID 159472513) is 5-[3-(4-isocyanophenyl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[3-(4-isocyanophenyl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[3-(4-isocyanophenyl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine is [C-]#[N+]c1ccc(S(=O)(=O)c2cc(-c3cnc(N)nc3)cc(N3CCOCC3)c2)cc1.
What is the InChIKey of 5-[3-(4-isocyanophenyl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine?
The InChIKey is LVZDGYLVCITATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-23-17-2-4-19(5-3-17)30(27,28)20-11-15(16-13-24-21(22)25-14-16)10-18(12-20)26-6-8-29-9-7-26/h2-5,10-14H,6-9H2,(H2,22,24,25).
What are the key properties of 5-[3-(4-isocyanophenyl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine?
5-[3-(4-isocyanophenyl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine has a molecular weight of 421.48 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-isocyanophenyl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine is sourced from PubChem (CID 159472513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).