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

C18H19ClN6O2S — CID 13043395

IUPAC2-chloro-N-[(3-methoxyphenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
SMILESCOc1cccc(CNc2ncnc3c(N4CCS(=O)CC4)nc(Cl)nc23)c1
InChIInChI=1S/C18H19ClN6O2S/c1-27-13-4-2-3-12(9-13)10-20-16-14-15(21-11-22-16)17(24-18(19)23-14)25-5-7-28(26)8-6-25/h2-4,9,11H,5-8,10H2,1H3,(H,20,21,22)
InChIKeyGWSFZKPJAJNBCK-UHFFFAOYSA-N
MW418.91 g/mol
LogP2.26
Rot. Bonds5

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

2-chloro-N-[(3-methoxyphenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine (PubChem CID 13043395) has the molecular formula C18H19ClN6O2S and a molecular weight of 418.91 g/mol. Its IUPAC name is 2-chloro-N-[(3-methoxyphenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine.

Molecular Properties

Compound Name2-chloro-N-[(3-methoxyphenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
PubChem CID13043395
Molecular FormulaC18H19ClN6O2S
Molecular Weight418.91 g/mol
Exact Mass418.10
IUPAC Name2-chloro-N-[(3-methoxyphenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
SMILESCOc1cccc(CNc2ncnc3c(N4CCS(=O)CC4)nc(Cl)nc23)c1
InChIInChI=1S/C18H19ClN6O2S/c1-27-13-4-2-3-12(9-13)10-20-16-14-15(21-11-22-16)17(24-18(19)23-14)25-5-7-28(26)8-6-25/h2-4,9,11H,5-8,10H2,1H3,(H,20,21,22)
InChIKeyGWSFZKPJAJNBCK-UHFFFAOYSA-N
XLogP2.26
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-methoxyphenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The IUPAC name of 2-chloro-N-[(3-methoxyphenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine (CID 13043395) is 2-chloro-N-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The canonical SMILES for 2-chloro-N-[(3-methoxyphenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine is COc1cccc(CNc2ncnc3c(N4CCS(=O)CC4)nc(Cl)nc23)c1.
What is the InChIKey of 2-chloro-N-[(3-methoxyphenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The InChIKey is GWSFZKPJAJNBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O2S/c1-27-13-4-2-3-12(9-13)10-20-16-14-15(21-11-22-16)17(24-18(19)23-14)25-5-7-28(26)8-6-25/h2-4,9,11H,5-8,10H2,1H3,(H,20,21,22).
What are the key properties of 2-chloro-N-[(3-methoxyphenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
2-chloro-N-[(3-methoxyphenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine has a molecular weight of 418.91 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-methoxyphenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine is sourced from PubChem (CID 13043395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).