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

C21H25ClN6O3S — CID 12817048

IUPAC2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
SMILESCOc1ccc(CCN(C)c2ncnc3c(N4CCS(=O)CC4)nc(Cl)nc23)cc1OC
InChIInChI=1S/C21H25ClN6O3S/c1-27(7-6-14-4-5-15(30-2)16(12-14)31-3)19-18-17(23-13-24-19)20(26-21(22)25-18)28-8-10-32(29)11-9-28/h4-5,12-13H,6-11H2,1-3H3
InChIKeyRTJKYKMOPHIKIB-UHFFFAOYSA-N
MW476.99 g/mol
LogP2.34
Rot. Bonds7

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

2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine (PubChem CID 12817048) has the molecular formula C21H25ClN6O3S and a molecular weight of 476.99 g/mol. Its IUPAC name is 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine.

Molecular Properties

Compound Name2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
PubChem CID12817048
Molecular FormulaC21H25ClN6O3S
Molecular Weight476.99 g/mol
Exact Mass476.14
IUPAC Name2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
SMILESCOc1ccc(CCN(C)c2ncnc3c(N4CCS(=O)CC4)nc(Cl)nc23)cc1OC
InChIInChI=1S/C21H25ClN6O3S/c1-27(7-6-14-4-5-15(30-2)16(12-14)31-3)19-18-17(23-13-24-19)20(26-21(22)25-18)28-8-10-32(29)11-9-28/h4-5,12-13H,6-11H2,1-3H3
InChIKeyRTJKYKMOPHIKIB-UHFFFAOYSA-N
XLogP2.34
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.99
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The IUPAC name of 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine (CID 12817048) is 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-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-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The canonical SMILES for 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine is COc1ccc(CCN(C)c2ncnc3c(N4CCS(=O)CC4)nc(Cl)nc23)cc1OC.
What is the InChIKey of 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The InChIKey is RTJKYKMOPHIKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O3S/c1-27(7-6-14-4-5-15(30-2)16(12-14)31-3)19-18-17(23-13-24-19)20(26-21(22)25-18)28-8-10-32(29)11-9-28/h4-5,12-13H,6-11H2,1-3H3.
What are the key properties of 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine has a molecular weight of 476.99 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine is sourced from PubChem (CID 12817048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).