(E)-3-(4-butan-2-yl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine;2-[2,4-dioxo-5-(3-phenylpropylamino)-1H-pyrimidin-3-yl]acetaldehyde;ethane

C31H45N5O3 — CID 170789063

IUPAC(E)-3-(4-butan-2-yl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine;2-[2,4-dioxo-5-(3-phenylpropylamino)-1H-pyrimidin-3-yl]acetaldehyde;ethane
SMILESCC.CCC(C)c1ccncc1/C=C(\C)CNC.O=CCn1c(=O)[nH]cc(NCCCc2ccccc2)c1=O
InChIInChI=1S/C15H17N3O3.C14H22N2.C2H6/c19-10-9-18-14(20)13(11-17-15(18)21)16-8-4-7-12-5-2-1-3-6-12;1-5-12(3)14-6-7-16-10-13(14)8-11(2)9-15-4;1-2/h1-3,5-6,10-11,16H,4,7-9H2,(H,17,21);6-8,10,12,15H,5,9H2,1-4H3;1-2H3/b;11-8+;
InChIKeyPDRHLKMNJBJMOG-GRQPBFIBSA-N
MW535.73 g/mol
LogP5.02
Rot. Bonds12

About (E)-3-(4-butan-2-yl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine;2-[2,4-dioxo-5-(3-phenylpropylamino)-1H-pyrimidin-3-yl]acetaldehyde;ethane

(E)-3-(4-butan-2-yl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine;2-[2,4-dioxo-5-(3-phenylpropylamino)-1H-pyrimidin-3-yl]acetaldehyde;ethane (PubChem CID 170789063) has the molecular formula C31H45N5O3 and a molecular weight of 535.73 g/mol. Its IUPAC name is (E)-3-(4-butan-2-yl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine;2-[2,4-dioxo-5-(3-phenylpropylamino)-1H-pyrimidin-3-yl]acetaldehyde;ethane.

Molecular Properties

Compound Name(E)-3-(4-butan-2-yl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine;2-[2,4-dioxo-5-(3-phenylpropylamino)-1H-pyrimidin-3-yl]acetaldehyde;ethane
PubChem CID170789063
Molecular FormulaC31H45N5O3
Molecular Weight535.73 g/mol
Exact Mass535.35
IUPAC Name(E)-3-(4-butan-2-yl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine;2-[2,4-dioxo-5-(3-phenylpropylamino)-1H-pyrimidin-3-yl]acetaldehyde;ethane
SMILESCC.CCC(C)c1ccncc1/C=C(\C)CNC.O=CCn1c(=O)[nH]cc(NCCCc2ccccc2)c1=O
InChIInChI=1S/C15H17N3O3.C14H22N2.C2H6/c19-10-9-18-14(20)13(11-17-15(18)21)16-8-4-7-12-5-2-1-3-6-12;1-5-12(3)14-6-7-16-10-13(14)8-11(2)9-15-4;1-2/h1-3,5-6,10-11,16H,4,7-9H2,(H,17,21);6-8,10,12,15H,5,9H2,1-4H3;1-2H3/b;11-8+;
InChIKeyPDRHLKMNJBJMOG-GRQPBFIBSA-N
XLogP5.02
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[3-(4-cyclopropylphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetaldehyde;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine
CID 170789470
butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;6-phenyl-3-(3-phenylpropylamino)-1-prop-2-enylpiperidin-2-one
CID 170790238
3-(2-cyclobutylideneethyl)-5-(2-phenoxyethylamino)-2-phenylpyrimidin-4-one;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine
CID 170789931
3-bromo-N-(3-phenylpropyl)pyridin-4-amine
CID 104776830
3-chloro-N-(3-phenylpropyl)pyridin-4-amine
CID 79770520
3-ethyl-4-(6-phenylhexan-3-yl)pyridine
CID 14883833
8-N-(3-phenylpropyl)isoquinoline-5,8-diamine
CID 103137417
3-(2-cyclobutylideneethyl)-2-phenyl-5-(5-phenylpentylamino)pyrimidin-4-one
CID 170789658
2,4-dioxo-N-(3-phenylpropyl)-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026533
(2R)-2-methyl-N-(3-phenylpropyl)butanamide
CID 94018072
2-(1-chloroethyl)-N-(4-phenylbutyl)aniline
CID 114334693
1-(3-chloro-4-pyridinyl)-4-phenyl-N-propylbutan-1-amine
CID 105139865

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butan-2-yl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine;2-[2,4-dioxo-5-(3-phenylpropylamino)-1H-pyrimidin-3-yl]acetaldehyde;ethane?
The IUPAC name of (E)-3-(4-butan-2-yl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine;2-[2,4-dioxo-5-(3-phenylpropylamino)-1H-pyrimidin-3-yl]acetaldehyde;ethane (CID 170789063) is (E)-3-(4-butan-2-yl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine;2-[2,4-dioxo-5-(3-phenylpropylamino)-1H-pyrimidin-3-yl]acetaldehyde;ethane.
What is the SMILES notation for (E)-3-(4-butan-2-yl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine;2-[2,4-dioxo-5-(3-phenylpropylamino)-1H-pyrimidin-3-yl]acetaldehyde;ethane?
The canonical SMILES for (E)-3-(4-butan-2-yl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine;2-[2,4-dioxo-5-(3-phenylpropylamino)-1H-pyrimidin-3-yl]acetaldehyde;ethane is CC.CCC(C)c1ccncc1/C=C(\C)CNC.O=CCn1c(=O)[nH]cc(NCCCc2ccccc2)c1=O.
What is the InChIKey of (E)-3-(4-butan-2-yl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine;2-[2,4-dioxo-5-(3-phenylpropylamino)-1H-pyrimidin-3-yl]acetaldehyde;ethane?
The InChIKey is PDRHLKMNJBJMOG-GRQPBFIBSA-N. The full InChI is InChI=1S/C15H17N3O3.C14H22N2.C2H6/c19-10-9-18-14(20)13(11-17-15(18)21)16-8-4-7-12-5-2-1-3-6-12;1-5-12(3)14-6-7-16-10-13(14)8-11(2)9-15-4;1-2/h1-3,5-6,10-11,16H,4,7-9H2,(H,17,21);6-8,10,12,15H,5,9H2,1-4H3;1-2H3/b;11-8+;.
What are the key properties of (E)-3-(4-butan-2-yl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine;2-[2,4-dioxo-5-(3-phenylpropylamino)-1H-pyrimidin-3-yl]acetaldehyde;ethane?
(E)-3-(4-butan-2-yl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine;2-[2,4-dioxo-5-(3-phenylpropylamino)-1H-pyrimidin-3-yl]acetaldehyde;ethane has a molecular weight of 535.73 g/mol, XLogP of 5.02, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butan-2-yl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine;2-[2,4-dioxo-5-(3-phenylpropylamino)-1H-pyrimidin-3-yl]acetaldehyde;ethane is sourced from PubChem (CID 170789063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).