(E)-3-[5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-imino-4-methylpyrimidin-1-yl]-N-(furan-2-ylmethyl)-N-methylprop-2-enamide;ethane

C23H27Cl2N5O2 — CID 143255798

IUPAC(E)-3-[5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-imino-4-methylpyrimidin-1-yl]-N-(furan-2-ylmethyl)-N-methylprop-2-enamide;ethane
SMILESCC.[H]/N=c1\nc(C)c(CN)c(-c2ccc(Cl)cc2Cl)n1/C=C/C(=O)N(C)Cc1ccco1
InChIInChI=1S/C21H21Cl2N5O2.C2H6/c1-13-17(11-24)20(16-6-5-14(22)10-18(16)23)28(21(25)26-13)8-7-19(29)27(2)12-15-4-3-9-30-15;1-2/h3-10,25H,11-12,24H2,1-2H3;1-2H3/b8-7+,25-21+;
InChIKeyLQVKSDSWBDXZRY-KKDMBKOESA-N
MW476.41 g/mol
LogP4.85
Rot. Bonds6

About (E)-3-[5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-imino-4-methylpyrimidin-1-yl]-N-(furan-2-ylmethyl)-N-methylprop-2-enamide;ethane

(E)-3-[5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-imino-4-methylpyrimidin-1-yl]-N-(furan-2-ylmethyl)-N-methylprop-2-enamide;ethane (PubChem CID 143255798) has the molecular formula C23H27Cl2N5O2 and a molecular weight of 476.41 g/mol. Its IUPAC name is (E)-3-[5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-imino-4-methylpyrimidin-1-yl]-N-(furan-2-ylmethyl)-N-methylprop-2-enamide;ethane.

Molecular Properties

Compound Name(E)-3-[5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-imino-4-methylpyrimidin-1-yl]-N-(furan-2-ylmethyl)-N-methylprop-2-enamide;ethane
PubChem CID143255798
Molecular FormulaC23H27Cl2N5O2
Molecular Weight476.41 g/mol
Exact Mass475.15
IUPAC Name(E)-3-[5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-imino-4-methylpyrimidin-1-yl]-N-(furan-2-ylmethyl)-N-methylprop-2-enamide;ethane
SMILESCC.[H]/N=c1\nc(C)c(CN)c(-c2ccc(Cl)cc2Cl)n1/C=C/C(=O)N(C)Cc1ccco1
InChIInChI=1S/C21H21Cl2N5O2.C2H6/c1-13-17(11-24)20(16-6-5-14(22)10-18(16)23)28(21(25)26-13)8-7-19(29)27(2)12-15-4-3-9-30-15;1-2/h3-10,25H,11-12,24H2,1-2H3;1-2H3/b8-7+,25-21+;
InChIKeyLQVKSDSWBDXZRY-KKDMBKOESA-N
XLogP4.85
TPSA101.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-[furan-2-ylmethyl(methyl)amino]-4-oxobut-2-enoic acid
CID 91989672
(E)-4-[furan-2-ylmethyl(methyl)amino]-4-oxobut-2-enoic acid
CID 39242195
3-(2,4-dichlorophenyl)-1-(furan-2-ylmethyl)-1-methylurea
CID 5015245
6-(aminomethyl)-5-(2,4-dichlorophenyl)-N,N-diethyl-7-methylimidazo[1,2-a]pyrimidine-2-carboxamide
CID 46900261
N-(4-chloro-2-methylphenyl)-2-[furan-2-ylmethyl-[(2-hydroxyphenyl)methyl]amino]acetamide
CID 78821266
3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]propanoic acid
CID 15950616
2-(2,5-dichlorophenoxy)-N-(furan-2-ylmethyl)-N-methylacetamide
CID 84601511
(E)-N-benzyl-3-(2,4-dichlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 18830822
2-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]ethyl-methylcarbamic acid
CID 67504568
2-chloro-N-(furan-2-ylmethyl)-N-methylquinoline-4-carboxamide
CID 18290744
6-(aminomethyl)-5-(2,4-dichlorophenyl)-N-[(2R)-2-(methanesulfonamido)propyl]-N,7-dimethylimidazo[1,2-a]pyrimidine-2-carboxamide
CID 143255780
4-chloro-2-[[ethyl(furan-2-ylmethyl)amino]methyl]aniline
CID 79582941

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-imino-4-methylpyrimidin-1-yl]-N-(furan-2-ylmethyl)-N-methylprop-2-enamide;ethane?
The IUPAC name of (E)-3-[5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-imino-4-methylpyrimidin-1-yl]-N-(furan-2-ylmethyl)-N-methylprop-2-enamide;ethane (CID 143255798) is (E)-3-[5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-imino-4-methylpyrimidin-1-yl]-N-(furan-2-ylmethyl)-N-methylprop-2-enamide;ethane.
What is the SMILES notation for (E)-3-[5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-imino-4-methylpyrimidin-1-yl]-N-(furan-2-ylmethyl)-N-methylprop-2-enamide;ethane?
The canonical SMILES for (E)-3-[5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-imino-4-methylpyrimidin-1-yl]-N-(furan-2-ylmethyl)-N-methylprop-2-enamide;ethane is CC.[H]/N=c1\nc(C)c(CN)c(-c2ccc(Cl)cc2Cl)n1/C=C/C(=O)N(C)Cc1ccco1.
What is the InChIKey of (E)-3-[5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-imino-4-methylpyrimidin-1-yl]-N-(furan-2-ylmethyl)-N-methylprop-2-enamide;ethane?
The InChIKey is LQVKSDSWBDXZRY-KKDMBKOESA-N. The full InChI is InChI=1S/C21H21Cl2N5O2.C2H6/c1-13-17(11-24)20(16-6-5-14(22)10-18(16)23)28(21(25)26-13)8-7-19(29)27(2)12-15-4-3-9-30-15;1-2/h3-10,25H,11-12,24H2,1-2H3;1-2H3/b8-7+,25-21+;.
What are the key properties of (E)-3-[5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-imino-4-methylpyrimidin-1-yl]-N-(furan-2-ylmethyl)-N-methylprop-2-enamide;ethane?
(E)-3-[5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-imino-4-methylpyrimidin-1-yl]-N-(furan-2-ylmethyl)-N-methylprop-2-enamide;ethane has a molecular weight of 476.41 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-imino-4-methylpyrimidin-1-yl]-N-(furan-2-ylmethyl)-N-methylprop-2-enamide;ethane is sourced from PubChem (CID 143255798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).