6-[1,7-dimethyl-5-(methylamino)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]hexan-2-yl acetate

C18H26N4O4 — CID 22631305

IUPAC6-[1,7-dimethyl-5-(methylamino)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]hexan-2-yl acetate
SMILESCNc1cc(C)nc2c1c(=O)n(CCCCC(C)OC(C)=O)c(=O)n2C
InChIInChI=1S/C18H26N4O4/c1-11-10-14(19-4)15-16(20-11)21(5)18(25)22(17(15)24)9-7-6-8-12(2)26-13(3)23/h10,12H,6-9H2,1-5H3,(H,19,20)
InChIKeyKARDQURYCMBKSN-UHFFFAOYSA-N
MW362.43 g/mol
LogP1.57
Rot. Bonds7

About 6-[1,7-dimethyl-5-(methylamino)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]hexan-2-yl acetate

6-[1,7-dimethyl-5-(methylamino)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]hexan-2-yl acetate (PubChem CID 22631305) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 6-[1,7-dimethyl-5-(methylamino)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]hexan-2-yl acetate.

Molecular Properties

Compound Name6-[1,7-dimethyl-5-(methylamino)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]hexan-2-yl acetate
PubChem CID22631305
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name6-[1,7-dimethyl-5-(methylamino)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]hexan-2-yl acetate
SMILESCNc1cc(C)nc2c1c(=O)n(CCCCC(C)OC(C)=O)c(=O)n2C
InChIInChI=1S/C18H26N4O4/c1-11-10-14(19-4)15-16(20-11)21(5)18(25)22(17(15)24)9-7-6-8-12(2)26-13(3)23/h10,12H,6-9H2,1-5H3,(H,19,20)
InChIKeyKARDQURYCMBKSN-UHFFFAOYSA-N
XLogP1.57
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate
CID 71312941
6-[7-(ethoxymethyl)-3-methyl-8-(methylamino)-2,6-dioxopurin-1-yl]hexan-2-yl acetate
CID 22499073
6-(7-benzyl-8-bromo-3-methyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate
CID 22499118
6-(3-methyl-2,6,8-trioxo-7,9-dihydropurin-1-yl)hexan-2-yl acetate
CID 22499053
6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate
CID 10068289
6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate
CID 58710693
6-[3-methyl-9-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,6-dioxopurin-1-yl]hexan-2-yl acetate
CID 87980060
[(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 4-hydroxybenzoate
CID 23519623
[1-bromo-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecan-2-yl] acetate
CID 23287941
[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] methanesulfonate
CID 54003857
[1-[(5S)-5-acetyloxyhexyl]-3-(furan-2-ylmethyl)-8-methyl-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate
CID 15481614
6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-(2-ethyl-2-methylhydrazinyl)-4-oxobutanoate
CID 54093198

Frequently Asked Questions

What is the IUPAC name of 6-[1,7-dimethyl-5-(methylamino)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]hexan-2-yl acetate?
The IUPAC name of 6-[1,7-dimethyl-5-(methylamino)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]hexan-2-yl acetate (CID 22631305) is 6-[1,7-dimethyl-5-(methylamino)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]hexan-2-yl acetate.
What is the SMILES notation for 6-[1,7-dimethyl-5-(methylamino)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]hexan-2-yl acetate?
The canonical SMILES for 6-[1,7-dimethyl-5-(methylamino)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]hexan-2-yl acetate is CNc1cc(C)nc2c1c(=O)n(CCCCC(C)OC(C)=O)c(=O)n2C.
What is the InChIKey of 6-[1,7-dimethyl-5-(methylamino)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]hexan-2-yl acetate?
The InChIKey is KARDQURYCMBKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-11-10-14(19-4)15-16(20-11)21(5)18(25)22(17(15)24)9-7-6-8-12(2)26-13(3)23/h10,12H,6-9H2,1-5H3,(H,19,20).
What are the key properties of 6-[1,7-dimethyl-5-(methylamino)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]hexan-2-yl acetate?
6-[1,7-dimethyl-5-(methylamino)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]hexan-2-yl acetate has a molecular weight of 362.43 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1,7-dimethyl-5-(methylamino)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]hexan-2-yl acetate is sourced from PubChem (CID 22631305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).