(E)-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide

C20H25N5O2 — CID 122319992

IUPAC(E)-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cnc(N3CCCC3)nc2N(C)C)cc1
InChIInChI=1S/C20H25N5O2/c1-24(2)19-17(14-21-20(23-19)25-12-4-5-13-25)22-18(26)11-8-15-6-9-16(27-3)10-7-15/h6-11,14H,4-5,12-13H2,1-3H3,(H,22,26)/b11-8+
InChIKeyYEWHNHRCQCTRAP-DHZHZOJOSA-N
MW367.45 g/mol
LogP2.80
Rot. Bonds6

About (E)-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 122319992) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is (E)-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID122319992
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name(E)-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cnc(N3CCCC3)nc2N(C)C)cc1
InChIInChI=1S/C20H25N5O2/c1-24(2)19-17(14-21-20(23-19)25-12-4-5-13-25)22-18(26)11-8-15-6-9-16(27-3)10-7-15/h6-11,14H,4-5,12-13H2,1-3H3,(H,22,26)/b11-8+
InChIKeyYEWHNHRCQCTRAP-DHZHZOJOSA-N
XLogP2.80
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]prop-2-enamide
CID 122320289
N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-4-methoxybenzamide
CID 91969303
(E)-3-(4-methoxyphenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide
CID 26520222
2-(4-chlorophenoxy)-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]acetamide
CID 91969330
N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-2-methoxybenzamide
CID 122320121
1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]urea
CID 122320358
(E)-3-(4-methoxyphenyl)-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]prop-2-enamide
CID 122353175
1-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-3-(2-methylphenyl)urea
CID 91966423
4-acetyl-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]benzamide
CID 122320305
4-bromo-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]benzamide
CID 122320103
1-(2-chlorophenyl)-3-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]urea
CID 71807700
N-[2,4-bis(dimethylamino)pyrimidin-5-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 91939644

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide (CID 122319992) is (E)-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cnc(N3CCCC3)nc2N(C)C)cc1.
What is the InChIKey of (E)-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is YEWHNHRCQCTRAP-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-24(2)19-17(14-21-20(23-19)25-12-4-5-13-25)22-18(26)11-8-15-6-9-16(27-3)10-7-15/h6-11,14H,4-5,12-13H2,1-3H3,(H,22,26)/b11-8+.
What are the key properties of (E)-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 367.45 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 122319992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).