N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide

C19H17N5O3 — CID 109307572

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1ccnc(NCc2ccncc2)n1
InChIInChI=1S/C19H17N5O3/c25-18(23-14-1-2-16-17(11-14)27-10-9-26-16)15-5-8-21-19(24-15)22-12-13-3-6-20-7-4-13/h1-8,11H,9-10,12H2,(H,23,25)(H,21,22,24)
InChIKeyRUBTWQOEYHBZNI-UHFFFAOYSA-N
MW363.38 g/mol
LogP2.51
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide (PubChem CID 109307572) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
PubChem CID109307572
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1ccnc(NCc2ccncc2)n1
InChIInChI=1S/C19H17N5O3/c25-18(23-14-1-2-16-17(11-14)27-10-9-26-16)15-5-8-21-19(24-15)22-12-13-3-6-20-7-4-13/h1-8,11H,9-10,12H2,(H,23,25)(H,21,22,24)
InChIKeyRUBTWQOEYHBZNI-UHFFFAOYSA-N
XLogP2.51
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307571
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide
CID 109306424
N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyrimidine-4-carboxamide
CID 109306598
N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109304554
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethylamino)pyrimidine-4-carboxamide
CID 109299759
2-(4-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
CID 109316960
N-(4-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307500
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluorophenyl)methylamino]pyridine-2-carboxamide
CID 109211596
2-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
CID 109310790
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,4-dicarboxamide
CID 109047812
N-(1,3-benzodioxol-5-yl)-2-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
CID 109301826
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109213214

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide (CID 109307572) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)c1ccnc(NCc2ccncc2)n1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide?
The InChIKey is RUBTWQOEYHBZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3/c25-18(23-14-1-2-16-17(11-14)27-10-9-26-16)15-5-8-21-19(24-15)22-12-13-3-6-20-7-4-13/h1-8,11H,9-10,12H2,(H,23,25)(H,21,22,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide has a molecular weight of 363.38 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109307572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).