4-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one

C13H18N6O — CID 129159966

IUPAC4-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESNc1nc(N[C@@H]2CCCC[C@@H]2N)nc2cc[nH]c(=O)c12
InChIInChI=1S/C13H18N6O/c14-7-3-1-2-4-8(7)17-13-18-9-5-6-16-12(20)10(9)11(15)19-13/h5-8H,1-4,14H2,(H,16,20)(H3,15,17,18,19)/t7-,8+/m0/s1
InChIKeyXGMDPKLRCADPHH-JGVFFNPUSA-N
MW274.33 g/mol
LogP0.58
Rot. Bonds2

About 4-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one

4-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 129159966) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is 4-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one
PubChem CID129159966
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name4-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESNc1nc(N[C@@H]2CCCC[C@@H]2N)nc2cc[nH]c(=O)c12
InChIInChI=1S/C13H18N6O/c14-7-3-1-2-4-8(7)17-13-18-9-5-6-16-12(20)10(9)11(15)19-13/h5-8H,1-4,14H2,(H,16,20)(H3,15,17,18,19)/t7-,8+/m0/s1
InChIKeyXGMDPKLRCADPHH-JGVFFNPUSA-N
XLogP0.58
TPSA122.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 4-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one (CID 129159966) is 4-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 4-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one is Nc1nc(N[C@@H]2CCCC[C@@H]2N)nc2cc[nH]c(=O)c12.
What is the InChIKey of 4-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is XGMDPKLRCADPHH-JGVFFNPUSA-N. The full InChI is InChI=1S/C13H18N6O/c14-7-3-1-2-4-8(7)17-13-18-9-5-6-16-12(20)10(9)11(15)19-13/h5-8H,1-4,14H2,(H,16,20)(H3,15,17,18,19)/t7-,8+/m0/s1.
What are the key properties of 4-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one?
4-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 274.33 g/mol, XLogP of 0.58, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 129159966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).