(E)-3-(2-aminopyrimidin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide

C18H19N5O — CID 6539888

IUPAC(E)-3-(2-aminopyrimidin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide
SMILESCN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc(N)nc1
InChIInChI=1S/C18H19N5O/c1-22(17(24)8-7-13-10-20-18(19)21-11-13)12-15-9-14-5-3-4-6-16(14)23(15)2/h3-11H,12H2,1-2H3,(H2,19,20,21)/b8-7+
InChIKeyVKFDLGMJTNQANO-BQYQJAHWSA-N
MW321.38 g/mol
LogP2.22
Rot. Bonds4

About (E)-3-(2-aminopyrimidin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide

(E)-3-(2-aminopyrimidin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide (PubChem CID 6539888) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is (E)-3-(2-aminopyrimidin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-aminopyrimidin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide
PubChem CID6539888
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name(E)-3-(2-aminopyrimidin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide
SMILESCN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc(N)nc1
InChIInChI=1S/C18H19N5O/c1-22(17(24)8-7-13-10-20-18(19)21-11-13)12-15-9-14-5-3-4-6-16(14)23(15)2/h3-11H,12H2,1-2H3,(H2,19,20,21)/b8-7+
InChIKeyVKFDLGMJTNQANO-BQYQJAHWSA-N
XLogP2.22
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-aminopyrimidin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-aminopyrimidin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide (CID 6539888) is (E)-3-(2-aminopyrimidin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-aminopyrimidin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-aminopyrimidin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide is CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc(N)nc1.
What is the InChIKey of (E)-3-(2-aminopyrimidin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide?
The InChIKey is VKFDLGMJTNQANO-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H19N5O/c1-22(17(24)8-7-13-10-20-18(19)21-11-13)12-15-9-14-5-3-4-6-16(14)23(15)2/h3-11H,12H2,1-2H3,(H2,19,20,21)/b8-7+.
What are the key properties of (E)-3-(2-aminopyrimidin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide?
(E)-3-(2-aminopyrimidin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide has a molecular weight of 321.38 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-aminopyrimidin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 6539888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).