2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide

C18H20N4O4 — CID 109252474

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
SMILESO=C(NCC1CCCO1)c1cnc(Nc2ccc3c(c2)OCCO3)nc1
InChIInChI=1S/C18H20N4O4/c23-17(19-11-14-2-1-5-24-14)12-9-20-18(21-10-12)22-13-3-4-15-16(8-13)26-7-6-25-15/h3-4,8-10,14H,1-2,5-7,11H2,(H,19,23)(H,20,21,22)
InChIKeyVDIYBKAPNXQAKB-UHFFFAOYSA-N
MW356.38 g/mol
LogP1.90
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide

2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 109252474) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
PubChem CID109252474
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
SMILESO=C(NCC1CCCO1)c1cnc(Nc2ccc3c(c2)OCCO3)nc1
InChIInChI=1S/C18H20N4O4/c23-17(19-11-14-2-1-5-24-14)12-9-20-18(21-10-12)22-13-3-4-15-16(8-13)26-7-6-25-15/h3-4,8-10,14H,1-2,5-7,11H2,(H,19,23)(H,20,21,22)
InChIKeyVDIYBKAPNXQAKB-UHFFFAOYSA-N
XLogP1.90
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-anilino-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-5-carboxamide
CID 97126626
2-(4-acetylanilino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
CID 109252451
2-(3-cyanoanilino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
CID 109252493
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 27474064
N-(oxolan-2-ylmethyl)-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109252326
2-(2,5-dimethylanilino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
CID 109252405
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide
CID 109251823
2-(2,4-difluoroanilino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
CID 109252478
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N,N-diethylpyrimidine-5-carboxamide
CID 109262433
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)propanamide
CID 109015955
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 2955102
2-(1,3-benzodioxol-5-ylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 109248596

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide (CID 109252474) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide is O=C(NCC1CCCO1)c1cnc(Nc2ccc3c(c2)OCCO3)nc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is VDIYBKAPNXQAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c23-17(19-11-14-2-1-5-24-14)12-9-20-18(21-10-12)22-13-3-4-15-16(8-13)26-7-6-25-15/h3-4,8-10,14H,1-2,5-7,11H2,(H,19,23)(H,20,21,22).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide?
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 356.38 g/mol, XLogP of 1.90, 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-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109252474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).