2-chloro-1'-methyl-3'-(6-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,5'-diazinane]

C16H19ClN4OS — CID 163612767

IUPAC2-chloro-1'-methyl-3'-(6-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,5'-diazinane]
SMILESCc1cc(C2CC3(CN(C)N2)OCCc2cc(Cl)sc23)ncn1
InChIInChI=1S/C16H19ClN4OS/c1-10-5-12(19-9-18-10)13-7-16(8-21(2)20-13)15-11(3-4-22-16)6-14(17)23-15/h5-6,9,13,20H,3-4,7-8H2,1-2H3
InChIKeyHHIWTKKMFJNYKF-UHFFFAOYSA-N
MW350.88 g/mol
LogP2.85
Rot. Bonds1

About 2-chloro-1'-methyl-3'-(6-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,5'-diazinane]

2-chloro-1'-methyl-3'-(6-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,5'-diazinane] (PubChem CID 163612767) has the molecular formula C16H19ClN4OS and a molecular weight of 350.88 g/mol. Its IUPAC name is 2-chloro-1'-methyl-3'-(6-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,5'-diazinane].

Molecular Properties

Compound Name2-chloro-1'-methyl-3'-(6-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,5'-diazinane]
PubChem CID163612767
Molecular FormulaC16H19ClN4OS
Molecular Weight350.88 g/mol
Exact Mass350.10
IUPAC Name2-chloro-1'-methyl-3'-(6-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,5'-diazinane]
SMILESCc1cc(C2CC3(CN(C)N2)OCCc2cc(Cl)sc23)ncn1
InChIInChI=1S/C16H19ClN4OS/c1-10-5-12(19-9-18-10)13-7-16(8-21(2)20-13)15-11(3-4-22-16)6-14(17)23-15/h5-6,9,13,20H,3-4,7-8H2,1-2H3
InChIKeyHHIWTKKMFJNYKF-UHFFFAOYSA-N
XLogP2.85
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.88
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1'-methyl-3'-(6-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,5'-diazinane]?
The IUPAC name of 2-chloro-1'-methyl-3'-(6-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,5'-diazinane] (CID 163612767) is 2-chloro-1'-methyl-3'-(6-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,5'-diazinane].
What is the SMILES notation for 2-chloro-1'-methyl-3'-(6-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,5'-diazinane]?
The canonical SMILES for 2-chloro-1'-methyl-3'-(6-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,5'-diazinane] is Cc1cc(C2CC3(CN(C)N2)OCCc2cc(Cl)sc23)ncn1.
What is the InChIKey of 2-chloro-1'-methyl-3'-(6-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,5'-diazinane]?
The InChIKey is HHIWTKKMFJNYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4OS/c1-10-5-12(19-9-18-10)13-7-16(8-21(2)20-13)15-11(3-4-22-16)6-14(17)23-15/h5-6,9,13,20H,3-4,7-8H2,1-2H3.
What are the key properties of 2-chloro-1'-methyl-3'-(6-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,5'-diazinane]?
2-chloro-1'-methyl-3'-(6-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,5'-diazinane] has a molecular weight of 350.88 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1'-methyl-3'-(6-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,5'-diazinane] is sourced from PubChem (CID 163612767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).