(3R)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H28N4O5 — CID 8016898

IUPAC(3R)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)CN(C(=O)[C@H]1COc2ccccc2O1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H28N4O5/c1-12(2)9-24(17-18(22)25(10-13(3)4)21(28)23-19(17)26)20(27)16-11-29-14-7-5-6-8-15(14)30-16/h5-8,12-13,16H,9-11,22H2,1-4H3,(H,23,26,28)/t16-/m1/s1
InChIKeyBPPHVKLAAIVLHY-MRXNPFEDSA-N
MW416.48 g/mol
LogP1.60
Rot. Bonds6

About (3R)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 8016898) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is (3R)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID8016898
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name(3R)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)CN(C(=O)[C@H]1COc2ccccc2O1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H28N4O5/c1-12(2)9-24(17-18(22)25(10-13(3)4)21(28)23-19(17)26)20(27)16-11-29-14-7-5-6-8-15(14)30-16/h5-8,12-13,16H,9-11,22H2,1-4H3,(H,23,26,28)/t16-/m1/s1
InChIKeyBPPHVKLAAIVLHY-MRXNPFEDSA-N
XLogP1.60
TPSA119.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)cyclopropanecarboxamide
CID 29298957
(3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41082371
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-3-phenylpropanamide
CID 2558690
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-1-(2-fluorophenyl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 43024714
(3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8918138
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-1-(1,3-benzoxazol-2-yl)-N-(2-methylpropyl)piperidine-4-carboxamide
CID 30137063
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-methyl-N-(2-methylpropyl)butanamide
CID 31288285
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-thiophen-2-ylacetamide
CID 29298893
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 42916290
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-4-propan-2-ylbenzamide
CID 29299004
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N,3-bis(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55340731
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-5-oxo-1-(4-propylphenyl)pyrrolidine-3-carboxamide
CID 43059539

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 8016898) is (3R)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)CN(C(=O)[C@H]1COc2ccccc2O1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of (3R)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is BPPHVKLAAIVLHY-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-12(2)9-24(17-18(22)25(10-13(3)4)21(28)23-19(17)26)20(27)16-11-29-14-7-5-6-8-15(14)30-16/h5-8,12-13,16H,9-11,22H2,1-4H3,(H,23,26,28)/t16-/m1/s1.
What are the key properties of (3R)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 8016898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).