6-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-4-N-[(2S,3S)-2-propan-2-yloxan-3-yl]pyrimidine-4,6-diamine

C20H28N4O2S — CID 129340439

IUPAC6-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-4-N-[(2S,3S)-2-propan-2-yloxan-3-yl]pyrimidine-4,6-diamine
SMILESCC(C)[C@@H]1OCCC[C@@H]1Nc1cc(NCc2ccc([S@@](C)=O)cc2)ncn1
InChIInChI=1S/C20H28N4O2S/c1-14(2)20-17(5-4-10-26-20)24-19-11-18(22-13-23-19)21-12-15-6-8-16(9-7-15)27(3)25/h6-9,11,13-14,17,20H,4-5,10,12H2,1-3H3,(H2,21,22,23,24)/t17-,20-,27+/m0/s1
InChIKeyPYFPHEWZNCWMLC-QXFFETOOSA-N
MW388.54 g/mol
LogP3.44
Rot. Bonds7

About 6-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-4-N-[(2S,3S)-2-propan-2-yloxan-3-yl]pyrimidine-4,6-diamine

6-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-4-N-[(2S,3S)-2-propan-2-yloxan-3-yl]pyrimidine-4,6-diamine (PubChem CID 129340439) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 6-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-4-N-[(2S,3S)-2-propan-2-yloxan-3-yl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-4-N-[(2S,3S)-2-propan-2-yloxan-3-yl]pyrimidine-4,6-diamine
PubChem CID129340439
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name6-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-4-N-[(2S,3S)-2-propan-2-yloxan-3-yl]pyrimidine-4,6-diamine
SMILESCC(C)[C@@H]1OCCC[C@@H]1Nc1cc(NCc2ccc([S@@](C)=O)cc2)ncn1
InChIInChI=1S/C20H28N4O2S/c1-14(2)20-17(5-4-10-26-20)24-19-11-18(22-13-23-19)21-12-15-6-8-16(9-7-15)27(3)25/h6-9,11,13-14,17,20H,4-5,10,12H2,1-3H3,(H2,21,22,23,24)/t17-,20-,27+/m0/s1
InChIKeyPYFPHEWZNCWMLC-QXFFETOOSA-N
XLogP3.44
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-4-N-[(2S,3S)-2-propan-2-yloxan-3-yl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-4-N-[(2S,3S)-2-propan-2-yloxan-3-yl]pyrimidine-4,6-diamine (CID 129340439) is 6-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-4-N-[(2S,3S)-2-propan-2-yloxan-3-yl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-4-N-[(2S,3S)-2-propan-2-yloxan-3-yl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-4-N-[(2S,3S)-2-propan-2-yloxan-3-yl]pyrimidine-4,6-diamine is CC(C)[C@@H]1OCCC[C@@H]1Nc1cc(NCc2ccc([S@@](C)=O)cc2)ncn1.
What is the InChIKey of 6-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-4-N-[(2S,3S)-2-propan-2-yloxan-3-yl]pyrimidine-4,6-diamine?
The InChIKey is PYFPHEWZNCWMLC-QXFFETOOSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-14(2)20-17(5-4-10-26-20)24-19-11-18(22-13-23-19)21-12-15-6-8-16(9-7-15)27(3)25/h6-9,11,13-14,17,20H,4-5,10,12H2,1-3H3,(H2,21,22,23,24)/t17-,20-,27+/m0/s1.
What are the key properties of 6-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-4-N-[(2S,3S)-2-propan-2-yloxan-3-yl]pyrimidine-4,6-diamine?
6-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-4-N-[(2S,3S)-2-propan-2-yloxan-3-yl]pyrimidine-4,6-diamine has a molecular weight of 388.54 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]-4-N-[(2S,3S)-2-propan-2-yloxan-3-yl]pyrimidine-4,6-diamine is sourced from PubChem (CID 129340439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).