N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]-4,5-dihydropyrimidin-6-yl]amino]benzenesulfonamide

C26H36N6O3S — CID 163870349

IUPACN-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]-4,5-dihydropyrimidin-6-yl]amino]benzenesulfonamide
SMILESCC1CN=C(Nc2ccc(CN3CCOCC3)cc2)N=C1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C26H36N6O3S/c1-19-17-27-25(29-21-10-8-20(9-11-21)18-32-12-14-35-15-13-32)30-24(19)28-22-6-5-7-23(16-22)36(33,34)31-26(2,3)4/h5-11,16,19,31H,12-15,17-18H2,1-4H3,(H2,27,28,29,30)
InChIKeyPKGHYMXHAHECDO-UHFFFAOYSA-N
MW512.68 g/mol
LogP3.52
Rot. Bonds6

About N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]-4,5-dihydropyrimidin-6-yl]amino]benzenesulfonamide

N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]-4,5-dihydropyrimidin-6-yl]amino]benzenesulfonamide (PubChem CID 163870349) has the molecular formula C26H36N6O3S and a molecular weight of 512.68 g/mol. Its IUPAC name is N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]-4,5-dihydropyrimidin-6-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]-4,5-dihydropyrimidin-6-yl]amino]benzenesulfonamide
PubChem CID163870349
Molecular FormulaC26H36N6O3S
Molecular Weight512.68 g/mol
Exact Mass512.26
IUPAC NameN-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]-4,5-dihydropyrimidin-6-yl]amino]benzenesulfonamide
SMILESCC1CN=C(Nc2ccc(CN3CCOCC3)cc2)N=C1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C26H36N6O3S/c1-19-17-27-25(29-21-10-8-20(9-11-21)18-32-12-14-35-15-13-32)30-24(19)28-22-6-5-7-23(16-22)36(33,34)31-26(2,3)4/h5-11,16,19,31H,12-15,17-18H2,1-4H3,(H2,27,28,29,30)
InChIKeyPKGHYMXHAHECDO-UHFFFAOYSA-N
XLogP3.52
TPSA107.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-1,2-dihydropyrimidin-6-yl]amino]benzenesulfonamide
CID 163525997
N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 16722835
3-methyl-N-[3-(morpholin-4-ylmethyl)phenyl]benzenesulfonamide
CID 91650297
3-chloro-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 55815977
(3R)-N-[3-(tert-butylsulfamoyl)phenyl]oxolane-3-carboxamide
CID 94824302
N-[3-(tert-butylsulfamoyl)phenyl]morpholine-3-carboxamide
CID 119688772
N-[3-(tert-butylsulfamoyl)phenyl]-4-phenyloxane-4-carboxamide
CID 39932989
N-tert-butyl-3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 31279901
4-methyl-6-[(2-methyl-1H-indol-5-yl)oxy]-N-[3-(morpholin-4-ylmethyl)phenyl]-4,5-dihydropyrimidin-2-amine
CID 163929710
6-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine
CID 108773215
N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;methane
CID 158970166
4-[[4-(2,2-dimethylpropyl)phenyl]methyl]morpholine
CID 59743834

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]-4,5-dihydropyrimidin-6-yl]amino]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]-4,5-dihydropyrimidin-6-yl]amino]benzenesulfonamide (CID 163870349) is N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]-4,5-dihydropyrimidin-6-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]-4,5-dihydropyrimidin-6-yl]amino]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]-4,5-dihydropyrimidin-6-yl]amino]benzenesulfonamide is CC1CN=C(Nc2ccc(CN3CCOCC3)cc2)N=C1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]-4,5-dihydropyrimidin-6-yl]amino]benzenesulfonamide?
The InChIKey is PKGHYMXHAHECDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O3S/c1-19-17-27-25(29-21-10-8-20(9-11-21)18-32-12-14-35-15-13-32)30-24(19)28-22-6-5-7-23(16-22)36(33,34)31-26(2,3)4/h5-11,16,19,31H,12-15,17-18H2,1-4H3,(H2,27,28,29,30).
What are the key properties of N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]-4,5-dihydropyrimidin-6-yl]amino]benzenesulfonamide?
N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]-4,5-dihydropyrimidin-6-yl]amino]benzenesulfonamide has a molecular weight of 512.68 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]-4,5-dihydropyrimidin-6-yl]amino]benzenesulfonamide is sourced from PubChem (CID 163870349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).