2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide

C20H19N5O3 — CID 109309098

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide
SMILESCN(CCc1ccncc1)C(=O)c1ccnc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H19N5O3/c1-25(11-7-14-4-8-21-9-5-14)19(26)16-6-10-22-20(24-16)23-15-2-3-17-18(12-15)28-13-27-17/h2-6,8-10,12H,7,11,13H2,1H3,(H,22,23,24)
InChIKeyICKSRFNLOINKTK-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.66
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide

2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide (PubChem CID 109309098) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide
PubChem CID109309098
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide
SMILESCN(CCc1ccncc1)C(=O)c1ccnc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H19N5O3/c1-25(11-7-14-4-8-21-9-5-14)19(26)16-6-10-22-20(24-16)23-15-2-3-17-18(12-15)28-13-27-17/h2-6,8-10,12H,7,11,13H2,1H3,(H,22,23,24)
InChIKeyICKSRFNLOINKTK-UHFFFAOYSA-N
XLogP2.66
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-acetylanilino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide
CID 109309090
2-(3-chloro-4-fluoroanilino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide
CID 109309074
N-methyl-N-(2-pyridin-4-ylethyl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307463
2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 109001593
2-(2,5-dimethoxyanilino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide
CID 109309086
N-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307571
2-(furan-2-ylmethylamino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide
CID 109303271
N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethylanilino)pyrimidine-4-carboxamide
CID 109315158
3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
CID 113217368
2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109307141
4-[4-(dimethylamino)anilino]-N-methyl-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide
CID 109214711
2-(1,3-benzodioxol-5-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109316677

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide (CID 109309098) is 2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide is CN(CCc1ccncc1)C(=O)c1ccnc(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide?
The InChIKey is ICKSRFNLOINKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-25(11-7-14-4-8-21-9-5-14)19(26)16-6-10-22-20(24-16)23-15-2-3-17-18(12-15)28-13-27-17/h2-6,8-10,12H,7,11,13H2,1H3,(H,22,23,24).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide?
2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide has a molecular weight of 377.40 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109309098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).