2-chloro-N-(3-methylbutyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine

C15H21ClN6OS — CID 12817000

IUPAC2-chloro-N-(3-methylbutyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
SMILESCC(C)CCNc1ncnc2c(N3CCS(=O)CC3)nc(Cl)nc12
InChIInChI=1S/C15H21ClN6OS/c1-10(2)3-4-17-13-11-12(18-9-19-13)14(21-15(16)20-11)22-5-7-24(23)8-6-22/h9-10H,3-8H2,1-2H3,(H,17,18,19)
InChIKeyPODDVMFKNLFUIX-UHFFFAOYSA-N
MW368.89 g/mol
LogP2.10
Rot. Bonds5

About 2-chloro-N-(3-methylbutyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine

2-chloro-N-(3-methylbutyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine (PubChem CID 12817000) has the molecular formula C15H21ClN6OS and a molecular weight of 368.89 g/mol. Its IUPAC name is 2-chloro-N-(3-methylbutyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine.

Molecular Properties

Compound Name2-chloro-N-(3-methylbutyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
PubChem CID12817000
Molecular FormulaC15H21ClN6OS
Molecular Weight368.89 g/mol
Exact Mass368.12
IUPAC Name2-chloro-N-(3-methylbutyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
SMILESCC(C)CCNc1ncnc2c(N3CCS(=O)CC3)nc(Cl)nc12
InChIInChI=1S/C15H21ClN6OS/c1-10(2)3-4-17-13-11-12(18-9-19-13)14(21-15(16)20-11)22-5-7-24(23)8-6-22/h9-10H,3-8H2,1-2H3,(H,17,18,19)
InChIKeyPODDVMFKNLFUIX-UHFFFAOYSA-N
XLogP2.10
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethanamine, N,N-diethyl-2-((6-(1-piperazinyl)-8-(4-thiomorpholinyl)pyrimido(5,4-d)pyrimidin-4-yl)thio)-, S-oxide
CID 3060125
2,8-Dichloro-4-(1-oxido-thiomorpholino)-pyrimido[5,4-d]pyrimidine
CID 12816992
4-(2,8-Dichloropyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide
CID 12816993
8-Amino-2-chloro-4-(1-oxido-thiomorpholino)-pyrimido[5,4-d]pyrimidine
CID 12816997
2-Chloro-8-methylamino-4-(1-oxido-thiomorpholino)-pyrimido-[5,4-d]-pyrimidine
CID 12816998
N-butyl-2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
CID 12816999
2-Chloro-4-(1-oxido-thiomorpholino)-8-propylamino-pyrimido-[5,4-d]-pyrimidine
CID 12817001
2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)-N-propan-2-ylpyrimido[5,4-d]pyrimidin-8-amine
CID 12817002
2-chloro-N-octyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
CID 12817003
2-Chloro-8-cyclohexylamino-4-(1-oxido-thiomorpholino)-pyrimido-[5,4-d]-pyrimidine
CID 12817004
2-chloro-N,N-diethyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
CID 12817005
N,N-dibutyl-2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
CID 12817006

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methylbutyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The IUPAC name of 2-chloro-N-(3-methylbutyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine (CID 12817000) is 2-chloro-N-(3-methylbutyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine.
What is the SMILES notation for 2-chloro-N-(3-methylbutyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The canonical SMILES for 2-chloro-N-(3-methylbutyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine is CC(C)CCNc1ncnc2c(N3CCS(=O)CC3)nc(Cl)nc12.
What is the InChIKey of 2-chloro-N-(3-methylbutyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The InChIKey is PODDVMFKNLFUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN6OS/c1-10(2)3-4-17-13-11-12(18-9-19-13)14(21-15(16)20-11)22-5-7-24(23)8-6-22/h9-10H,3-8H2,1-2H3,(H,17,18,19).
What are the key properties of 2-chloro-N-(3-methylbutyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
2-chloro-N-(3-methylbutyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine has a molecular weight of 368.89 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methylbutyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine is sourced from PubChem (CID 12817000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).