[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone

C18H21N5O3 — CID 109345219

IUPAC[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc(Nc3ccc4c(c3)OCCO4)ncn2)CC1
InChIInChI=1S/C18H21N5O3/c1-22-4-6-23(7-5-22)18(24)14-11-17(20-12-19-14)21-13-2-3-15-16(10-13)26-9-8-25-15/h2-3,10-12H,4-9H2,1H3,(H,19,20,21)
InChIKeyCMRKZNZKGZMGRV-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.38
Rot. Bonds3

About [6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone

[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 109345219) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is [6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID109345219
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc(Nc3ccc4c(c3)OCCO4)ncn2)CC1
InChIInChI=1S/C18H21N5O3/c1-22-4-6-23(7-5-22)18(24)14-11-17(20-12-19-14)21-13-2-3-15-16(10-13)26-9-8-25-15/h2-3,10-12H,4-9H2,1H3,(H,19,20,21)
InChIKeyCMRKZNZKGZMGRV-UHFFFAOYSA-N
XLogP1.38
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345832
[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109342470
methyl 4-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109345200
1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858519
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-propan-2-ylpyrimidine-4-carboxamide
CID 109338994
[6-(3-methoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109345181
3-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
CID 109345240
[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 109273663
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide
CID 109359576
[6-(4-fluoroanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109343620
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109358024
N-[4-[[6-(4-acetylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 109346095

Frequently Asked Questions

What is the IUPAC name of [6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 109345219) is [6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc(Nc3ccc4c(c3)OCCO4)ncn2)CC1.
What is the InChIKey of [6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is CMRKZNZKGZMGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-22-4-6-23(7-5-22)18(24)14-11-17(20-12-19-14)21-13-2-3-15-16(10-13)26-9-8-25-15/h2-3,10-12H,4-9H2,1H3,(H,19,20,21).
What are the key properties of [6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 355.40 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 109345219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).