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

C20H18N4O3 — CID 109346748

IUPACN-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
SMILESO=C(NCc1ccccc1)c1cc(Nc2ccc3c(c2)OCCO3)ncn1
InChIInChI=1S/C20H18N4O3/c25-20(21-12-14-4-2-1-3-5-14)16-11-19(23-13-22-16)24-15-6-7-17-18(10-15)27-9-8-26-17/h1-7,10-11,13H,8-9,12H2,(H,21,25)(H,22,23,24)
InChIKeyKTUYSERXESEGJX-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.92
Rot. Bonds5

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

N-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide (PubChem CID 109346748) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is N-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
PubChem CID109346748
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC NameN-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
SMILESO=C(NCc1ccccc1)c1cc(Nc2ccc3c(c2)OCCO3)ncn1
InChIInChI=1S/C20H18N4O3/c25-20(21-12-14-4-2-1-3-5-14)16-11-19(23-13-22-16)24-15-6-7-17-18(10-15)27-9-8-26-17/h1-7,10-11,13H,8-9,12H2,(H,21,25)(H,22,23,24)
InChIKeyKTUYSERXESEGJX-UHFFFAOYSA-N
XLogP2.92
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carboxamide
CID 109187949
N-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
CID 109340166
N-benzyl-6-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109346699
N-benzyl-6-(4-methylanilino)pyrimidine-4-carboxamide
CID 109346679
N-benzyl-6-(4-ethylanilino)pyrimidine-4-carboxamide
CID 109346690
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide
CID 109357395
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-propan-2-ylpyrimidine-4-carboxamide
CID 109338994
N-benzyl-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109346723
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109358024
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide
CID 109359576
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide
CID 109348354
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide (CID 109346748) is N-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide is O=C(NCc1ccccc1)c1cc(Nc2ccc3c(c2)OCCO3)ncn1.
What is the InChIKey of N-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide?
The InChIKey is KTUYSERXESEGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c25-20(21-12-14-4-2-1-3-5-14)16-11-19(23-13-22-16)24-15-6-7-17-18(10-15)27-9-8-26-17/h1-7,10-11,13H,8-9,12H2,(H,21,25)(H,22,23,24).
What are the key properties of N-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide?
N-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide has a molecular weight of 362.39 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109346748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).