2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide

C18H16N4O4 — CID 109303559

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide
SMILESO=C(NCc1ccco1)c1ccnc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C18H16N4O4/c23-17(20-11-13-2-1-7-24-13)14-5-6-19-18(22-14)21-12-3-4-15-16(10-12)26-9-8-25-15/h1-7,10H,8-9,11H2,(H,20,23)(H,19,21,22)
InChIKeyDLAROMTWVCVWGP-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.51
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide

2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide (PubChem CID 109303559) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide
PubChem CID109303559
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide
SMILESO=C(NCc1ccco1)c1ccnc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C18H16N4O4/c23-17(20-11-13-2-1-7-24-13)14-5-6-19-18(22-14)21-12-3-4-15-16(10-12)26-9-8-25-15/h1-7,10H,8-9,11H2,(H,20,23)(H,19,21,22)
InChIKeyDLAROMTWVCVWGP-UHFFFAOYSA-N
XLogP2.51
TPSA98.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1,3-benzodioxol-5-ylamino)-N-(furan-2-ylmethyl)pyridine-2-carboxamide
CID 109209418
2-(3-acetylanilino)-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109303534
2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109307141
N-(2-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
CID 109316794
N-(2,6-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
CID 109318573
2-(4-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
CID 109316960
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)oxamide
CID 3154022
2-(2,4-difluoroanilino)-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109303563
N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
CID 109317097
N-(furan-2-ylmethyl)-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109303470
2-(2-cyanoanilino)-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109303579
2-[3-(dimethylamino)propylamino]-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109301688

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide (CID 109303559) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide is O=C(NCc1ccco1)c1ccnc(Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide?
The InChIKey is DLAROMTWVCVWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c23-17(20-11-13-2-1-7-24-13)14-5-6-19-18(22-14)21-12-3-4-15-16(10-12)26-9-8-25-15/h1-7,10H,8-9,11H2,(H,20,23)(H,19,21,22).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide?
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide has a molecular weight of 352.35 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 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109303559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).