5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-methylidene-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione;methane

C21H34N4O3 — CID 161330304

IUPAC5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-methylidene-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione;methane
SMILESC.C=C1CC[C@H]2CN(C(=O)Cc3c[nH]c(=O)[nH]c3=O)CC[C@H]2N1CCC(C)C
InChIInChI=1S/C20H30N4O3.CH4/c1-13(2)6-9-24-14(3)4-5-15-12-23(8-7-17(15)24)18(25)10-16-11-21-20(27)22-19(16)26;/h11,13,15,17H,3-10,12H2,1-2H3,(H2,21,22,26,27);1H4/t15-,17+;/m0./s1
InChIKeyVLIDSENGAGFMMN-KPVRICSOSA-N
MW390.53 g/mol
LogP2.11
Rot. Bonds5

About 5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-methylidene-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione;methane

5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-methylidene-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione;methane (PubChem CID 161330304) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is 5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-methylidene-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione;methane.

Molecular Properties

Compound Name5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-methylidene-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione;methane
PubChem CID161330304
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Name5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-methylidene-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione;methane
SMILESC.C=C1CC[C@H]2CN(C(=O)Cc3c[nH]c(=O)[nH]c3=O)CC[C@H]2N1CCC(C)C
InChIInChI=1S/C20H30N4O3.CH4/c1-13(2)6-9-24-14(3)4-5-15-12-23(8-7-17(15)24)18(25)10-16-11-21-20(27)22-19(16)26;/h11,13,15,17H,3-10,12H2,1-2H3,(H2,21,22,26,27);1H4/t15-,17+;/m0./s1
InChIKeyVLIDSENGAGFMMN-KPVRICSOSA-N
XLogP2.11
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-methylidene-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-methylidene-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione;methane?
The IUPAC name of 5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-methylidene-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione;methane (CID 161330304) is 5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-methylidene-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione;methane.
What is the SMILES notation for 5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-methylidene-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione;methane?
The canonical SMILES for 5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-methylidene-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione;methane is C.C=C1CC[C@H]2CN(C(=O)Cc3c[nH]c(=O)[nH]c3=O)CC[C@H]2N1CCC(C)C.
What is the InChIKey of 5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-methylidene-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione;methane?
The InChIKey is VLIDSENGAGFMMN-KPVRICSOSA-N. The full InChI is InChI=1S/C20H30N4O3.CH4/c1-13(2)6-9-24-14(3)4-5-15-12-23(8-7-17(15)24)18(25)10-16-11-21-20(27)22-19(16)26;/h11,13,15,17H,3-10,12H2,1-2H3,(H2,21,22,26,27);1H4/t15-,17+;/m0./s1.
What are the key properties of 5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-methylidene-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione;methane?
5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-methylidene-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione;methane has a molecular weight of 390.53 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4aS,8aR)-1-(3-methylbutyl)-2-methylidene-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione;methane is sourced from PubChem (CID 161330304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).