5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine

C22H25N5O3S — CID 15949382

IUPAC5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3[C@@H]3CCCO3)cc2)cc1
InChIInChI=1S/C22H25N5O3S/c1-31(28,29)17-10-4-14(5-11-17)13-25-16-8-6-15(7-9-16)19-20(18-3-2-12-30-18)26-22(24)27-21(19)23/h4-11,18,25H,2-3,12-13H2,1H3,(H4,23,24,26,27)/t18-/m0/s1
InChIKeyQCUNVZVJTXUAPQ-SFHVURJKSA-N
MW439.54 g/mol
LogP3.18
Rot. Bonds6

About 5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine

5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine (PubChem CID 15949382) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine
PubChem CID15949382
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3[C@@H]3CCCO3)cc2)cc1
InChIInChI=1S/C22H25N5O3S/c1-31(28,29)17-10-4-14(5-11-17)13-25-16-8-6-15(7-9-16)19-20(18-3-2-12-30-18)26-22(24)27-21(19)23/h4-11,18,25H,2-3,12-13H2,1H3,(H4,23,24,26,27)/t18-/m0/s1
InChIKeyQCUNVZVJTXUAPQ-SFHVURJKSA-N
XLogP3.18
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine (CID 15949382) is 5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine is CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3[C@@H]3CCCO3)cc2)cc1.
What is the InChIKey of 5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine?
The InChIKey is QCUNVZVJTXUAPQ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-31(28,29)17-10-4-14(5-11-17)13-25-16-8-6-15(7-9-16)19-20(18-3-2-12-30-18)26-22(24)27-21(19)23/h4-11,18,25H,2-3,12-13H2,1H3,(H4,23,24,26,27)/t18-/m0/s1.
What are the key properties of 5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine?
5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine has a molecular weight of 439.54 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 15949382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).