N,N-dimethylmethanamine;6-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-hydroxypyrimidine-4-carbaldehyde;propane

C17H27N5O4 — CID 142180199

IUPACN,N-dimethylmethanamine;6-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-hydroxypyrimidine-4-carbaldehyde;propane
SMILESCCC.CCNc1c(Nc2ncnc(C=O)c2O)c(=O)c1=O.CN(C)C
InChIInChI=1S/C11H10N4O4.C3H9N.C3H8/c1-2-12-6-7(10(19)9(6)18)15-11-8(17)5(3-16)13-4-14-11;1-4(2)3;1-3-2/h3-4,12,17H,2H2,1H3,(H,13,14,15);1-3H3;3H2,1-2H3
InChIKeyKHHZPYNGABQKIW-UHFFFAOYSA-N
MW365.43 g/mol
LogP1.36
Rot. Bonds5

About N,N-dimethylmethanamine;6-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-hydroxypyrimidine-4-carbaldehyde;propane

N,N-dimethylmethanamine;6-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-hydroxypyrimidine-4-carbaldehyde;propane (PubChem CID 142180199) has the molecular formula C17H27N5O4 and a molecular weight of 365.43 g/mol. Its IUPAC name is N,N-dimethylmethanamine;6-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-hydroxypyrimidine-4-carbaldehyde;propane.

Molecular Properties

Compound NameN,N-dimethylmethanamine;6-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-hydroxypyrimidine-4-carbaldehyde;propane
PubChem CID142180199
Molecular FormulaC17H27N5O4
Molecular Weight365.43 g/mol
Exact Mass365.21
IUPAC NameN,N-dimethylmethanamine;6-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-hydroxypyrimidine-4-carbaldehyde;propane
SMILESCCC.CCNc1c(Nc2ncnc(C=O)c2O)c(=O)c1=O.CN(C)C
InChIInChI=1S/C11H10N4O4.C3H9N.C3H8/c1-2-12-6-7(10(19)9(6)18)15-11-8(17)5(3-16)13-4-14-11;1-4(2)3;1-3-2/h3-4,12,17H,2H2,1H3,(H,13,14,15);1-3H3;3H2,1-2H3
InChIKeyKHHZPYNGABQKIW-UHFFFAOYSA-N
XLogP1.36
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-N-ethyl-4-N,4-N-dimethyl-5-propylpyrimidine-4,6-diamine
CID 80765941
4-N-butan-2-yl-6-N-ethyl-4-N-methyl-5-propylpyrimidine-4,6-diamine
CID 80775365
4-N-(2,6-dichlorophenyl)-6-N-ethyl-5-propylpyrimidine-4,6-diamine
CID 80829581
2-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]-methylamino]-N-ethylacetamide
CID 114072094
4-N-ethyl-6-N-methyl-5-propylpyrimidine-4,6-diamine
CID 80770650
N'-[4-(ethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N-methyl-N-[(E)-pent-2-en-2-yl]methanimidamide
CID 143487867
4-N-[2-(dimethylamino)propyl]-6-N-ethyl-5-methylpyrimidine-4,6-diamine
CID 80819158
5-bromo-N,6-diethylpyrimidin-4-amine
CID 66298468
2-[[5-ethyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]ethanol
CID 80771706
2-[[6-(ethylamino)-5-methylpyrimidin-4-yl]-methylamino]ethanol
CID 80771507
6-N-ethyl-5-methyl-4-N-(2,4,6-trifluorophenyl)pyrimidine-4,6-diamine
CID 80856039
6-N-ethyl-5-methyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-4,6-diamine
CID 107647096

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylmethanamine;6-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-hydroxypyrimidine-4-carbaldehyde;propane?
The IUPAC name of N,N-dimethylmethanamine;6-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-hydroxypyrimidine-4-carbaldehyde;propane (CID 142180199) is N,N-dimethylmethanamine;6-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-hydroxypyrimidine-4-carbaldehyde;propane.
What is the SMILES notation for N,N-dimethylmethanamine;6-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-hydroxypyrimidine-4-carbaldehyde;propane?
The canonical SMILES for N,N-dimethylmethanamine;6-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-hydroxypyrimidine-4-carbaldehyde;propane is CCC.CCNc1c(Nc2ncnc(C=O)c2O)c(=O)c1=O.CN(C)C.
What is the InChIKey of N,N-dimethylmethanamine;6-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-hydroxypyrimidine-4-carbaldehyde;propane?
The InChIKey is KHHZPYNGABQKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4.C3H9N.C3H8/c1-2-12-6-7(10(19)9(6)18)15-11-8(17)5(3-16)13-4-14-11;1-4(2)3;1-3-2/h3-4,12,17H,2H2,1H3,(H,13,14,15);1-3H3;3H2,1-2H3.
What are the key properties of N,N-dimethylmethanamine;6-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-hydroxypyrimidine-4-carbaldehyde;propane?
N,N-dimethylmethanamine;6-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-hydroxypyrimidine-4-carbaldehyde;propane has a molecular weight of 365.43 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylmethanamine;6-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-hydroxypyrimidine-4-carbaldehyde;propane is sourced from PubChem (CID 142180199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).