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

C17H23ClN6OS — CID 13043390

IUPAC2-chloro-N-(cyclohexylmethyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
SMILESO=S1CCN(c2nc(Cl)nc3c(NCC4CCCCC4)ncnc23)CC1
InChIInChI=1S/C17H23ClN6OS/c18-17-22-13-14(16(23-17)24-6-8-26(25)9-7-24)20-11-21-15(13)19-10-12-4-2-1-3-5-12/h11-12H,1-10H2,(H,19,20,21)
InChIKeyJESJQRQOSROQEQ-UHFFFAOYSA-N
MW394.93 g/mol
LogP2.63
Rot. Bonds4

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

2-chloro-N-(cyclohexylmethyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine (PubChem CID 13043390) has the molecular formula C17H23ClN6OS and a molecular weight of 394.93 g/mol. Its IUPAC name is 2-chloro-N-(cyclohexylmethyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine.

Molecular Properties

Compound Name2-chloro-N-(cyclohexylmethyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
PubChem CID13043390
Molecular FormulaC17H23ClN6OS
Molecular Weight394.93 g/mol
Exact Mass394.13
IUPAC Name2-chloro-N-(cyclohexylmethyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
SMILESO=S1CCN(c2nc(Cl)nc3c(NCC4CCCCC4)ncnc23)CC1
InChIInChI=1S/C17H23ClN6OS/c18-17-22-13-14(16(23-17)24-6-8-26(25)9-7-24)20-11-21-15(13)19-10-12-4-2-1-3-5-12/h11-12H,1-10H2,(H,19,20,21)
InChIKeyJESJQRQOSROQEQ-UHFFFAOYSA-N
XLogP2.63
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.93
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(cyclohexylmethyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The IUPAC name of 2-chloro-N-(cyclohexylmethyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine (CID 13043390) is 2-chloro-N-(cyclohexylmethyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine.
What is the SMILES notation for 2-chloro-N-(cyclohexylmethyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The canonical SMILES for 2-chloro-N-(cyclohexylmethyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine is O=S1CCN(c2nc(Cl)nc3c(NCC4CCCCC4)ncnc23)CC1.
What is the InChIKey of 2-chloro-N-(cyclohexylmethyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The InChIKey is JESJQRQOSROQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN6OS/c18-17-22-13-14(16(23-17)24-6-8-26(25)9-7-24)20-11-21-15(13)19-10-12-4-2-1-3-5-12/h11-12H,1-10H2,(H,19,20,21).
What are the key properties of 2-chloro-N-(cyclohexylmethyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
2-chloro-N-(cyclohexylmethyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine has a molecular weight of 394.93 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(cyclohexylmethyl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine is sourced from PubChem (CID 13043390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).