N-[(2,4-dichlorophenyl)methyl]-2-methylsulfanyl-5,6,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-amine;ethane

C17H22Cl2N4OS — CID 143477318

IUPACN-[(2,4-dichlorophenyl)methyl]-2-methylsulfanyl-5,6,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-amine;ethane
SMILESCC.CSc1nc(NCc2ccc(Cl)cc2Cl)c2c(n1)OCCNC2
InChIInChI=1S/C15H16Cl2N4OS.C2H6/c1-23-15-20-13(11-8-18-4-5-22-14(11)21-15)19-7-9-2-3-10(16)6-12(9)17;1-2/h2-3,6,18H,4-5,7-8H2,1H3,(H,19,20,21);1-2H3
InChIKeyOCCNNZPPKXGRFV-UHFFFAOYSA-N
MW401.36 g/mol
LogP4.63
Rot. Bonds4

About N-[(2,4-dichlorophenyl)methyl]-2-methylsulfanyl-5,6,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-amine;ethane

N-[(2,4-dichlorophenyl)methyl]-2-methylsulfanyl-5,6,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-amine;ethane (PubChem CID 143477318) has the molecular formula C17H22Cl2N4OS and a molecular weight of 401.36 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-2-methylsulfanyl-5,6,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-amine;ethane.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-2-methylsulfanyl-5,6,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-amine;ethane
PubChem CID143477318
Molecular FormulaC17H22Cl2N4OS
Molecular Weight401.36 g/mol
Exact Mass400.09
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-2-methylsulfanyl-5,6,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-amine;ethane
SMILESCC.CSc1nc(NCc2ccc(Cl)cc2Cl)c2c(n1)OCCNC2
InChIInChI=1S/C15H16Cl2N4OS.C2H6/c1-23-15-20-13(11-8-18-4-5-22-14(11)21-15)19-7-9-2-3-10(16)6-12(9)17;1-2/h2-3,6,18H,4-5,7-8H2,1H3,(H,19,20,21);1-2H3
InChIKeyOCCNNZPPKXGRFV-UHFFFAOYSA-N
XLogP4.63
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-methylsulfanyl-5,6,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-amine;ethane?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-methylsulfanyl-5,6,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-amine;ethane (CID 143477318) is N-[(2,4-dichlorophenyl)methyl]-2-methylsulfanyl-5,6,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-amine;ethane.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-2-methylsulfanyl-5,6,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-amine;ethane?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-2-methylsulfanyl-5,6,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-amine;ethane is CC.CSc1nc(NCc2ccc(Cl)cc2Cl)c2c(n1)OCCNC2.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-2-methylsulfanyl-5,6,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-amine;ethane?
The InChIKey is OCCNNZPPKXGRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N4OS.C2H6/c1-23-15-20-13(11-8-18-4-5-22-14(11)21-15)19-7-9-2-3-10(16)6-12(9)17;1-2/h2-3,6,18H,4-5,7-8H2,1H3,(H,19,20,21);1-2H3.
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-2-methylsulfanyl-5,6,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-amine;ethane?
N-[(2,4-dichlorophenyl)methyl]-2-methylsulfanyl-5,6,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-amine;ethane has a molecular weight of 401.36 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-2-methylsulfanyl-5,6,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-amine;ethane is sourced from PubChem (CID 143477318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).