6-(3-methylbutoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine

C24H31N5O3S — CID 11190594

IUPAC6-(3-methylbutoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine
SMILESCC(C)CCOCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C24H31N5O3S/c1-16(2)12-13-32-15-21-22(23(25)29-24(26)28-21)18-6-8-19(9-7-18)27-14-17-4-10-20(11-5-17)33(3,30)31/h4-11,16,27H,12-15H2,1-3H3,(H4,25,26,28,29)
InChIKeyTULDTBVZZBFLDC-UHFFFAOYSA-N
MW469.61 g/mol
LogP3.89
Rot. Bonds10

About 6-(3-methylbutoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine

6-(3-methylbutoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine (PubChem CID 11190594) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is 6-(3-methylbutoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(3-methylbutoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine
PubChem CID11190594
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC Name6-(3-methylbutoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine
SMILESCC(C)CCOCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C24H31N5O3S/c1-16(2)12-13-32-15-21-22(23(25)29-24(26)28-21)18-6-8-19(9-7-18)27-14-17-4-10-20(11-5-17)33(3,30)31/h4-11,16,27H,12-15H2,1-3H3,(H4,25,26,28,29)
InChIKeyTULDTBVZZBFLDC-UHFFFAOYSA-N
XLogP3.89
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[(Benzyloxy)methyl]-5-(4-{[4-(methylsulfonyl)benzyl]amino}phenyl)pyrimidine-2,4-diamine
CID 11225576
2,4-Diaminopyrimidine derivative, 8d
CID 11519554
1-(4-{2,4-Diamino-6-[(benzyloxy)methyl]pyrimidin-5-yl}phenyl)-3-propan-2-ylurea
CID 11154001
6-[(Benzyloxy)methyl]-5-{4-[(2,2-dimethylpropyl)amino]phenyl}pyrimidine-2,4-diamine
CID 11176805
N-benzyl-N'-(4-{2,4-diamino-6-[(benzyloxy)methyl]pyrimidin-5-yl}phenyl)urea
CID 11248021
5-[4-(Benzylamino)phenyl]-6-[(benzyloxy)methyl]pyrimidine-2,4-diamine
CID 11281346
3-(4-{2,4-Diamino-6-[(benzyloxy)methyl]pyrimidin-5-yl}phenyl)-1-(2-phenylethyl)urea
CID 11340329
3-(4-{2,4-Diamino-6-[(benzyloxy)methyl]pyrimidin-5-yl}phenyl)-1-(1-phenylethyl)urea
CID 11351838
Abbott 14c
CID 11441554
2,4-Diaminopyrimidine-based antagonist, 4c
CID 11538533
5-(4-(4-(Methylsulfonyl)benzylamino)phenyl)-6-((3-methylbut-2-enyloxy)methyl)pyrimidine-2,4-diamine
CID 11431274
6-[(Benzyloxy)methyl]-5-(4-{[(5-chlorothiophen-3-yl)methyl]amino}phenyl)pyrimidine-2,4-diamine
CID 11612155

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylbutoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(3-methylbutoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine (CID 11190594) is 6-(3-methylbutoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(3-methylbutoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(3-methylbutoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine is CC(C)CCOCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 6-(3-methylbutoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine?
The InChIKey is TULDTBVZZBFLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-16(2)12-13-32-15-21-22(23(25)29-24(26)28-21)18-6-8-19(9-7-18)27-14-17-4-10-20(11-5-17)33(3,30)31/h4-11,16,27H,12-15H2,1-3H3,(H4,25,26,28,29).
What are the key properties of 6-(3-methylbutoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine?
6-(3-methylbutoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine has a molecular weight of 469.61 g/mol, XLogP of 3.89, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylbutoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11190594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).