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

C18H19ClN6O2S — CID 12817049

IUPAC2-chloro-N-(4-ethoxyphenyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
SMILESCCOc1ccc(Nc2ncnc3c(N4CCS(=O)CC4)nc(Cl)nc23)cc1
InChIInChI=1S/C18H19ClN6O2S/c1-2-27-13-5-3-12(4-6-13)22-16-14-15(20-11-21-16)17(24-18(19)23-14)25-7-9-28(26)10-8-25/h3-6,11H,2,7-10H2,1H3,(H,20,21,22)
InChIKeyPWQYDCNJMAJUNP-UHFFFAOYSA-N
MW418.91 g/mol
LogP2.78
Rot. Bonds5

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

2-chloro-N-(4-ethoxyphenyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine (PubChem CID 12817049) has the molecular formula C18H19ClN6O2S and a molecular weight of 418.91 g/mol. Its IUPAC name is 2-chloro-N-(4-ethoxyphenyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine.

Molecular Properties

Compound Name2-chloro-N-(4-ethoxyphenyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
PubChem CID12817049
Molecular FormulaC18H19ClN6O2S
Molecular Weight418.91 g/mol
Exact Mass418.10
IUPAC Name2-chloro-N-(4-ethoxyphenyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
SMILESCCOc1ccc(Nc2ncnc3c(N4CCS(=O)CC4)nc(Cl)nc23)cc1
InChIInChI=1S/C18H19ClN6O2S/c1-2-27-13-5-3-12(4-6-13)22-16-14-15(20-11-21-16)17(24-18(19)23-14)25-7-9-28(26)10-8-25/h3-6,11H,2,7-10H2,1H3,(H,20,21,22)
InChIKeyPWQYDCNJMAJUNP-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-{[(4-Methoxyphenyl)(methyl)amino]methyl}pyrido[3,2-d]pyrimidine-2,4-diamine
CID 457752
N-(4-Ethoxyphenyl)-6H,7H,8H,9H-pyrido[2,1-H]purin-4-amine
CID 16021671
6-[(4-methoxy-N-methylanilino)methyl]pteridine-2,4-diamine
CID 44531589
6-[3-[(2-methylsulfonylethylamino)methyl]phenyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine;hydrochloride
CID 44532254
8-N-(cyclopropylmethyl)-4-N-(2-ethoxyphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine
CID 70693774
Menin-MLL inhibitor-22
CID 168286999
6-[(N-ethyl-4-methoxyanilino)methyl]pteridine-2,4-diamine
CID 12417554
N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-thiomorpholin-4-ylpyrimidin-2-amine
CID 142745731
N-[4-(3-methoxypropoxy)phenyl]-4-thiomorpholin-4-ylpyrimidin-2-amine
CID 142745742
4-(4-methylpiperazin-1-yl)-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine
CID 142745743
4-thiomorpholin-4-yl-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine
CID 142745758
4-morpholin-4-yl-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine
CID 142745759

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-ethoxyphenyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The IUPAC name of 2-chloro-N-(4-ethoxyphenyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine (CID 12817049) is 2-chloro-N-(4-ethoxyphenyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine.
What is the SMILES notation for 2-chloro-N-(4-ethoxyphenyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The canonical SMILES for 2-chloro-N-(4-ethoxyphenyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine is CCOc1ccc(Nc2ncnc3c(N4CCS(=O)CC4)nc(Cl)nc23)cc1.
What is the InChIKey of 2-chloro-N-(4-ethoxyphenyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The InChIKey is PWQYDCNJMAJUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O2S/c1-2-27-13-5-3-12(4-6-13)22-16-14-15(20-11-21-16)17(24-18(19)23-14)25-7-9-28(26)10-8-25/h3-6,11H,2,7-10H2,1H3,(H,20,21,22).
What are the key properties of 2-chloro-N-(4-ethoxyphenyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
2-chloro-N-(4-ethoxyphenyl)-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 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-ethoxyphenyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine is sourced from PubChem (CID 12817049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).