4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine

C27H35N5O3S — CID 58412667

IUPAC4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(CN3CCOCC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1
InChIInChI=1S/C27H35N5O3S/c1-20-17-28-26(30-22-10-8-21(9-11-22)18-32-12-14-35-15-13-32)31-25(20)29-23-6-5-7-24(16-23)36(33,34)19-27(2,3)4/h5-11,16-17H,12-15,18-19H2,1-4H3,(H2,28,29,30,31)
InChIKeyRHJGMDVIZWLERG-UHFFFAOYSA-N
MW509.68 g/mol
LogP4.92
Rot. Bonds8

About 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine

4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 58412667) has the molecular formula C27H35N5O3S and a molecular weight of 509.68 g/mol. Its IUPAC name is 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID58412667
Molecular FormulaC27H35N5O3S
Molecular Weight509.68 g/mol
Exact Mass509.25
IUPAC Name4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(CN3CCOCC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1
InChIInChI=1S/C27H35N5O3S/c1-20-17-28-26(30-22-10-8-21(9-11-22)18-32-12-14-35-15-13-32)31-25(20)29-23-6-5-7-24(16-23)36(33,34)19-27(2,3)4/h5-11,16-17H,12-15,18-19H2,1-4H3,(H2,28,29,30,31)
InChIKeyRHJGMDVIZWLERG-UHFFFAOYSA-N
XLogP4.92
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.68
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Urea deriv. 33
CID 5329839
Urea deriv. 34
CID 5329840
CID 145900912
CID 145900912
5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[4-(thiomorpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 168270325
[1-[[4-[[5-Chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanol
CID 168275447
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CID 168287363
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 4588530
1-[4-[4-(Cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methyl-urea
CID 24803339
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-phenylurea
CID 24803991
N-(4-(2-(4-morpholinophenylamino)pyrimidin-4-yl)phenyl)methanesulfonamide
CID 46882591
US9676721, 57 2-cyano-1-({4-[6-(morpholin-4-yl)pyridine-3-sulfonyl]phenyl}methyl)-3-(pyridin-4-yl)guanidine
CID 56929356
1-[4-[4-(benzenesulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea
CID 57427639

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine (CID 58412667) is 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(CN3CCOCC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.
What is the InChIKey of 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is RHJGMDVIZWLERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3S/c1-20-17-28-26(30-22-10-8-21(9-11-22)18-32-12-14-35-15-13-32)31-25(20)29-23-6-5-7-24(16-23)36(33,34)19-27(2,3)4/h5-11,16-17H,12-15,18-19H2,1-4H3,(H2,28,29,30,31).
What are the key properties of 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine?
4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 509.68 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 58412667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).