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

C14H19ClN6OS — CID 12816999

IUPACN-butyl-2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
SMILESCCCCNc1ncnc2c(N3CCS(=O)CC3)nc(Cl)nc12
InChIInChI=1S/C14H19ClN6OS/c1-2-3-4-16-12-10-11(17-9-18-12)13(20-14(15)19-10)21-5-7-23(22)8-6-21/h9H,2-8H2,1H3,(H,16,17,18)
InChIKeyQGHAKRLNFIGKRC-UHFFFAOYSA-N
MW354.87 g/mol
LogP1.85
Rot. Bonds5

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

N-butyl-2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine (PubChem CID 12816999) has the molecular formula C14H19ClN6OS and a molecular weight of 354.87 g/mol. Its IUPAC name is N-butyl-2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine.

Molecular Properties

Compound NameN-butyl-2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
PubChem CID12816999
Molecular FormulaC14H19ClN6OS
Molecular Weight354.87 g/mol
Exact Mass354.10
IUPAC NameN-butyl-2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
SMILESCCCCNc1ncnc2c(N3CCS(=O)CC3)nc(Cl)nc12
InChIInChI=1S/C14H19ClN6OS/c1-2-3-4-16-12-10-11(17-9-18-12)13(20-14(15)19-10)21-5-7-23(22)8-6-21/h9H,2-8H2,1H3,(H,16,17,18)
InChIKeyQGHAKRLNFIGKRC-UHFFFAOYSA-N
XLogP1.85
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.87
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The IUPAC name of N-butyl-2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine (CID 12816999) is N-butyl-2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine.
What is the SMILES notation for N-butyl-2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The canonical SMILES for N-butyl-2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine is CCCCNc1ncnc2c(N3CCS(=O)CC3)nc(Cl)nc12.
What is the InChIKey of N-butyl-2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The InChIKey is QGHAKRLNFIGKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN6OS/c1-2-3-4-16-12-10-11(17-9-18-12)13(20-14(15)19-10)21-5-7-23(22)8-6-21/h9H,2-8H2,1H3,(H,16,17,18).
What are the key properties of N-butyl-2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
N-butyl-2-chloro-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 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine is sourced from PubChem (CID 12816999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).