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

C18H27ClN6OS — CID 12817006

IUPACN,N-dibutyl-2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
SMILESCCCCN(CCCC)c1ncnc2c(N3CCS(=O)CC3)nc(Cl)nc12
InChIInChI=1S/C18H27ClN6OS/c1-3-5-7-24(8-6-4-2)16-15-14(20-13-21-16)17(23-18(19)22-15)25-9-11-27(26)12-10-25/h13H,3-12H2,1-2H3
InChIKeyFYYKKOGYQBXMNA-UHFFFAOYSA-N
MW410.98 g/mol
LogP3.05
Rot. Bonds8

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

N,N-dibutyl-2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine (PubChem CID 12817006) has the molecular formula C18H27ClN6OS and a molecular weight of 410.98 g/mol. Its IUPAC name is N,N-dibutyl-2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine.

Molecular Properties

Compound NameN,N-dibutyl-2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
PubChem CID12817006
Molecular FormulaC18H27ClN6OS
Molecular Weight410.98 g/mol
Exact Mass410.17
IUPAC NameN,N-dibutyl-2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
SMILESCCCCN(CCCC)c1ncnc2c(N3CCS(=O)CC3)nc(Cl)nc12
InChIInChI=1S/C18H27ClN6OS/c1-3-5-7-24(8-6-4-2)16-15-14(20-13-21-16)17(23-18(19)22-15)25-9-11-27(26)12-10-25/h13H,3-12H2,1-2H3
InChIKeyFYYKKOGYQBXMNA-UHFFFAOYSA-N
XLogP3.05
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.98
LogP ≤ 53.05
H-Bond Donors ≤ 50
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
4,8-Dipiperidino-pyrimido (5,4-d)pyrimidine
CID 23374546
2,4,6,8-Tetrathiomorpholinopyrimido[5,4-d]pyrimidine
CID 15629178
Thiomorpholinopyrimido[5,4-d]pyrimidine
CID 153783645
4-(2,8-Dichloropyrimido[5,4-d]pyrimidin-4-yl)thiomorpholine
CID 12816991
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-N-(3-methylbutyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
CID 12817000
2-Chloro-4-(1-oxido-thiomorpholino)-8-propylamino-pyrimido-[5,4-d]-pyrimidine
CID 12817001

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The IUPAC name of N,N-dibutyl-2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine (CID 12817006) is N,N-dibutyl-2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine.
What is the SMILES notation for N,N-dibutyl-2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The canonical SMILES for N,N-dibutyl-2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine is CCCCN(CCCC)c1ncnc2c(N3CCS(=O)CC3)nc(Cl)nc12.
What is the InChIKey of N,N-dibutyl-2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The InChIKey is FYYKKOGYQBXMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN6OS/c1-3-5-7-24(8-6-4-2)16-15-14(20-13-21-16)17(23-18(19)22-15)25-9-11-27(26)12-10-25/h13H,3-12H2,1-2H3.
What are the key properties of N,N-dibutyl-2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
N,N-dibutyl-2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine has a molecular weight of 410.98 g/mol, XLogP of 3.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine is sourced from PubChem (CID 12817006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).