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

C14H19ClN6OS — CID 12817005

IUPAC2-chloro-N,N-diethyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
SMILESCCN(CC)c1ncnc2c(N3CCS(=O)CC3)nc(Cl)nc12
InChIInChI=1S/C14H19ClN6OS/c1-3-20(4-2)12-11-10(16-9-17-12)13(19-14(15)18-11)21-5-7-23(22)8-6-21/h9H,3-8H2,1-2H3
InChIKeyZFYOYYDCPNRHBL-UHFFFAOYSA-N
MW354.87 g/mol
LogP1.49
Rot. Bonds4

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

2-chloro-N,N-diethyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine (PubChem CID 12817005) has the molecular formula C14H19ClN6OS and a molecular weight of 354.87 g/mol. Its IUPAC name is 2-chloro-N,N-diethyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine.

Molecular Properties

Compound Name2-chloro-N,N-diethyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
PubChem CID12817005
Molecular FormulaC14H19ClN6OS
Molecular Weight354.87 g/mol
Exact Mass354.10
IUPAC Name2-chloro-N,N-diethyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
SMILESCCN(CC)c1ncnc2c(N3CCS(=O)CC3)nc(Cl)nc12
InChIInChI=1S/C14H19ClN6OS/c1-3-20(4-2)12-11-10(16-9-17-12)13(19-14(15)18-11)21-5-7-23(22)8-6-21/h9H,3-8H2,1-2H3
InChIKeyZFYOYYDCPNRHBL-UHFFFAOYSA-N
XLogP1.49
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.87
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-diethyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The IUPAC name of 2-chloro-N,N-diethyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine (CID 12817005) is 2-chloro-N,N-diethyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine.
What is the SMILES notation for 2-chloro-N,N-diethyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The canonical SMILES for 2-chloro-N,N-diethyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine is CCN(CC)c1ncnc2c(N3CCS(=O)CC3)nc(Cl)nc12.
What is the InChIKey of 2-chloro-N,N-diethyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The InChIKey is ZFYOYYDCPNRHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN6OS/c1-3-20(4-2)12-11-10(16-9-17-12)13(19-14(15)18-11)21-5-7-23(22)8-6-21/h9H,3-8H2,1-2H3.
What are the key properties of 2-chloro-N,N-diethyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
2-chloro-N,N-diethyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine has a molecular weight of 354.87 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-diethyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine is sourced from PubChem (CID 12817005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).