3-(2-aminopyrimidin-5-yl)-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide

C19H21N5O — CID 66780861

IUPAC3-(2-aminopyrimidin-5-yl)-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide
SMILESCc1c(CN(C)C(=O)C=Cc2cnc(N)nc2)c2ccccc2n1C
InChIInChI=1S/C19H21N5O/c1-13-16(15-6-4-5-7-17(15)24(13)3)12-23(2)18(25)9-8-14-10-21-19(20)22-11-14/h4-11H,12H2,1-3H3,(H2,20,21,22)
InChIKeyRKZAOJJACLBDLS-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.53
Rot. Bonds4

About 3-(2-aminopyrimidin-5-yl)-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide

3-(2-aminopyrimidin-5-yl)-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide (PubChem CID 66780861) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-(2-aminopyrimidin-5-yl)-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name3-(2-aminopyrimidin-5-yl)-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide
PubChem CID66780861
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name3-(2-aminopyrimidin-5-yl)-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide
SMILESCc1c(CN(C)C(=O)C=Cc2cnc(N)nc2)c2ccccc2n1C
InChIInChI=1S/C19H21N5O/c1-13-16(15-6-4-5-7-17(15)24(13)3)12-23(2)18(25)9-8-14-10-21-19(20)22-11-14/h4-11H,12H2,1-3H3,(H2,20,21,22)
InChIKeyRKZAOJJACLBDLS-UHFFFAOYSA-N
XLogP2.53
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopyrimidin-5-yl)-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide?
The IUPAC name of 3-(2-aminopyrimidin-5-yl)-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide (CID 66780861) is 3-(2-aminopyrimidin-5-yl)-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide.
What is the SMILES notation for 3-(2-aminopyrimidin-5-yl)-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide?
The canonical SMILES for 3-(2-aminopyrimidin-5-yl)-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide is Cc1c(CN(C)C(=O)C=Cc2cnc(N)nc2)c2ccccc2n1C.
What is the InChIKey of 3-(2-aminopyrimidin-5-yl)-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide?
The InChIKey is RKZAOJJACLBDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-13-16(15-6-4-5-7-17(15)24(13)3)12-23(2)18(25)9-8-14-10-21-19(20)22-11-14/h4-11H,12H2,1-3H3,(H2,20,21,22).
What are the key properties of 3-(2-aminopyrimidin-5-yl)-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide?
3-(2-aminopyrimidin-5-yl)-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide has a molecular weight of 335.41 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopyrimidin-5-yl)-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 66780861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).