N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-propan-2-ylanilino)pyrimidine-4-carboxamide

C22H22N4O3 — CID 109357578

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-propan-2-ylanilino)pyrimidine-4-carboxamide
SMILESCC(C)c1ccccc1Nc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ncn1
InChIInChI=1S/C22H22N4O3/c1-14(2)16-5-3-4-6-17(16)26-21-12-18(23-13-24-21)22(27)25-15-7-8-19-20(11-15)29-10-9-28-19/h3-8,11-14H,9-10H2,1-2H3,(H,25,27)(H,23,24,26)
InChIKeyDICFOGWFCOZEKQ-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.37
Rot. Bonds5

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-propan-2-ylanilino)pyrimidine-4-carboxamide (PubChem CID 109357578) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-propan-2-ylanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-propan-2-ylanilino)pyrimidine-4-carboxamide
PubChem CID109357578
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-propan-2-ylanilino)pyrimidine-4-carboxamide
SMILESCC(C)c1ccccc1Nc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ncn1
InChIInChI=1S/C22H22N4O3/c1-14(2)16-5-3-4-6-17(16)26-21-12-18(23-13-24-21)22(27)25-15-7-8-19-20(11-15)29-10-9-28-19/h3-8,11-14H,9-10H2,1-2H3,(H,25,27)(H,23,24,26)
InChIKeyDICFOGWFCOZEKQ-UHFFFAOYSA-N
XLogP4.37
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-propan-2-ylanilino)pyrazine-2-carboxamide
CID 109291991
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethoxyanilino)pyrimidine-4-carboxamide
CID 109358994
6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112865521
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-propan-2-ylanilino)pyridine-3-carboxamide
CID 109163021
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109338800
N-(4-methoxyphenyl)-6-(2-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109357562
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-propan-2-ylpyrimidine-4-carboxamide
CID 109338994
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide
CID 109359576
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-ethylphenyl)pyrimidine-4-carboxamide
CID 109357395
N-(1,3-benzodioxol-5-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109338799
6-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
CID 109339973

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-propan-2-ylanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-propan-2-ylanilino)pyrimidine-4-carboxamide (CID 109357578) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-propan-2-ylanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-propan-2-ylanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-propan-2-ylanilino)pyrimidine-4-carboxamide is CC(C)c1ccccc1Nc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ncn1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-propan-2-ylanilino)pyrimidine-4-carboxamide?
The InChIKey is DICFOGWFCOZEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-14(2)16-5-3-4-6-17(16)26-21-12-18(23-13-24-21)22(27)25-15-7-8-19-20(11-15)29-10-9-28-19/h3-8,11-14H,9-10H2,1-2H3,(H,25,27)(H,23,24,26).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-propan-2-ylanilino)pyrimidine-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-propan-2-ylanilino)pyrimidine-4-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-propan-2-ylanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109357578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).