(2S)-3-methyl-2-phenyl-5-phenylsulfanyl-1-prop-2-enyl-2,4-dihydropyrimido[4,5-d]pyrimidine

C22H22N4S — CID 139063960

IUPAC(2S)-3-methyl-2-phenyl-5-phenylsulfanyl-1-prop-2-enyl-2,4-dihydropyrimido[4,5-d]pyrimidine
SMILESC=CCN1c2ncnc(Sc3ccccc3)c2CN(C)[C@@H]1c1ccccc1
InChIInChI=1S/C22H22N4S/c1-3-14-26-20-19(15-25(2)22(26)17-10-6-4-7-11-17)21(24-16-23-20)27-18-12-8-5-9-13-18/h3-13,16,22H,1,14-15H2,2H3/t22-/m0/s1
InChIKeyXIGOUWOBTVUQRI-QFIPXVFZSA-N
MW374.51 g/mol
LogP4.76
Rot. Bonds5

About (2S)-3-methyl-2-phenyl-5-phenylsulfanyl-1-prop-2-enyl-2,4-dihydropyrimido[4,5-d]pyrimidine

(2S)-3-methyl-2-phenyl-5-phenylsulfanyl-1-prop-2-enyl-2,4-dihydropyrimido[4,5-d]pyrimidine (PubChem CID 139063960) has the molecular formula C22H22N4S and a molecular weight of 374.51 g/mol. Its IUPAC name is (2S)-3-methyl-2-phenyl-5-phenylsulfanyl-1-prop-2-enyl-2,4-dihydropyrimido[4,5-d]pyrimidine.

Molecular Properties

Compound Name(2S)-3-methyl-2-phenyl-5-phenylsulfanyl-1-prop-2-enyl-2,4-dihydropyrimido[4,5-d]pyrimidine
PubChem CID139063960
Molecular FormulaC22H22N4S
Molecular Weight374.51 g/mol
Exact Mass374.16
IUPAC Name(2S)-3-methyl-2-phenyl-5-phenylsulfanyl-1-prop-2-enyl-2,4-dihydropyrimido[4,5-d]pyrimidine
SMILESC=CCN1c2ncnc(Sc3ccccc3)c2CN(C)[C@@H]1c1ccccc1
InChIInChI=1S/C22H22N4S/c1-3-14-26-20-19(15-25(2)22(26)17-10-6-4-7-11-17)21(24-16-23-20)27-18-12-8-5-9-13-18/h3-13,16,22H,1,14-15H2,2H3/t22-/m0/s1
InChIKeyXIGOUWOBTVUQRI-QFIPXVFZSA-N
XLogP4.76
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-phenyl-5-phenylsulfanyl-1-prop-2-enyl-2,4-dihydropyrimido[4,5-d]pyrimidine?
The IUPAC name of (2S)-3-methyl-2-phenyl-5-phenylsulfanyl-1-prop-2-enyl-2,4-dihydropyrimido[4,5-d]pyrimidine (CID 139063960) is (2S)-3-methyl-2-phenyl-5-phenylsulfanyl-1-prop-2-enyl-2,4-dihydropyrimido[4,5-d]pyrimidine.
What is the SMILES notation for (2S)-3-methyl-2-phenyl-5-phenylsulfanyl-1-prop-2-enyl-2,4-dihydropyrimido[4,5-d]pyrimidine?
The canonical SMILES for (2S)-3-methyl-2-phenyl-5-phenylsulfanyl-1-prop-2-enyl-2,4-dihydropyrimido[4,5-d]pyrimidine is C=CCN1c2ncnc(Sc3ccccc3)c2CN(C)[C@@H]1c1ccccc1.
What is the InChIKey of (2S)-3-methyl-2-phenyl-5-phenylsulfanyl-1-prop-2-enyl-2,4-dihydropyrimido[4,5-d]pyrimidine?
The InChIKey is XIGOUWOBTVUQRI-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22N4S/c1-3-14-26-20-19(15-25(2)22(26)17-10-6-4-7-11-17)21(24-16-23-20)27-18-12-8-5-9-13-18/h3-13,16,22H,1,14-15H2,2H3/t22-/m0/s1.
What are the key properties of (2S)-3-methyl-2-phenyl-5-phenylsulfanyl-1-prop-2-enyl-2,4-dihydropyrimido[4,5-d]pyrimidine?
(2S)-3-methyl-2-phenyl-5-phenylsulfanyl-1-prop-2-enyl-2,4-dihydropyrimido[4,5-d]pyrimidine has a molecular weight of 374.51 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-phenyl-5-phenylsulfanyl-1-prop-2-enyl-2,4-dihydropyrimido[4,5-d]pyrimidine is sourced from PubChem (CID 139063960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).