2-chloro-N-[(4-fluorophenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine

C17H16ClFN6OS — CID 12817038

IUPAC2-chloro-N-[(4-fluorophenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
SMILESO=S1CCN(c2nc(Cl)nc3c(NCc4ccc(F)cc4)ncnc23)CC1
InChIInChI=1S/C17H16ClFN6OS/c18-17-23-13-14(16(24-17)25-5-7-27(26)8-6-25)21-10-22-15(13)20-9-11-1-3-12(19)4-2-11/h1-4,10H,5-9H2,(H,20,21,22)
InChIKeyJKVREDDAQPKVTC-UHFFFAOYSA-N
MW406.87 g/mol
LogP2.39
Rot. Bonds4

About 2-chloro-N-[(4-fluorophenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine

2-chloro-N-[(4-fluorophenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine (PubChem CID 12817038) has the molecular formula C17H16ClFN6OS and a molecular weight of 406.87 g/mol. Its IUPAC name is 2-chloro-N-[(4-fluorophenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine.

Molecular Properties

Compound Name2-chloro-N-[(4-fluorophenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
PubChem CID12817038
Molecular FormulaC17H16ClFN6OS
Molecular Weight406.87 g/mol
Exact Mass406.08
IUPAC Name2-chloro-N-[(4-fluorophenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
SMILESO=S1CCN(c2nc(Cl)nc3c(NCc4ccc(F)cc4)ncnc23)CC1
InChIInChI=1S/C17H16ClFN6OS/c18-17-23-13-14(16(24-17)25-5-7-27(26)8-6-25)21-10-22-15(13)20-9-11-1-3-12(19)4-2-11/h1-4,10H,5-9H2,(H,20,21,22)
InChIKeyJKVREDDAQPKVTC-UHFFFAOYSA-N
XLogP2.39
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-fluorophenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The IUPAC name of 2-chloro-N-[(4-fluorophenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine (CID 12817038) is 2-chloro-N-[(4-fluorophenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine.
What is the SMILES notation for 2-chloro-N-[(4-fluorophenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The canonical SMILES for 2-chloro-N-[(4-fluorophenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine is O=S1CCN(c2nc(Cl)nc3c(NCc4ccc(F)cc4)ncnc23)CC1.
What is the InChIKey of 2-chloro-N-[(4-fluorophenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The InChIKey is JKVREDDAQPKVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN6OS/c18-17-23-13-14(16(24-17)25-5-7-27(26)8-6-25)21-10-22-15(13)20-9-11-1-3-12(19)4-2-11/h1-4,10H,5-9H2,(H,20,21,22).
What are the key properties of 2-chloro-N-[(4-fluorophenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
2-chloro-N-[(4-fluorophenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine has a molecular weight of 406.87 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-fluorophenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine is sourced from PubChem (CID 12817038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).