(3S)-N-[3-cyclopropyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H21N5O4 — CID 135892201

IUPAC(3S)-N-[3-cyclopropyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1nc(-n2nc(C3CC3)cc2NC(=O)[C@@H]2COc3ccccc3O2)[nH]c(=O)c1C
InChIInChI=1S/C21H21N5O4/c1-11-12(2)22-21(24-19(11)27)26-18(9-14(25-26)13-7-8-13)23-20(28)17-10-29-15-5-3-4-6-16(15)30-17/h3-6,9,13,17H,7-8,10H2,1-2H3,(H,23,28)(H,22,24,27)/t17-/m0/s1
InChIKeyWGVLITZSSSGPHT-KRWDZBQOSA-N
MW407.43 g/mol
LogP2.23
Rot. Bonds4

About (3S)-N-[3-cyclopropyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[3-cyclopropyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 135892201) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is (3S)-N-[3-cyclopropyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-cyclopropyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID135892201
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name(3S)-N-[3-cyclopropyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1nc(-n2nc(C3CC3)cc2NC(=O)[C@@H]2COc3ccccc3O2)[nH]c(=O)c1C
InChIInChI=1S/C21H21N5O4/c1-11-12(2)22-21(24-19(11)27)26-18(9-14(25-26)13-7-8-13)23-20(28)17-10-29-15-5-3-4-6-16(15)30-17/h3-6,9,13,17H,7-8,10H2,1-2H3,(H,23,28)(H,22,24,27)/t17-/m0/s1
InChIKeyWGVLITZSSSGPHT-KRWDZBQOSA-N
XLogP2.23
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-N-[3-cyclopropyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-cyclopropyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[3-cyclopropyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 135892201) is (3S)-N-[3-cyclopropyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-cyclopropyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-cyclopropyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1nc(-n2nc(C3CC3)cc2NC(=O)[C@@H]2COc3ccccc3O2)[nH]c(=O)c1C.
What is the InChIKey of (3S)-N-[3-cyclopropyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is WGVLITZSSSGPHT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-11-12(2)22-21(24-19(11)27)26-18(9-14(25-26)13-7-8-13)23-20(28)17-10-29-15-5-3-4-6-16(15)30-17/h3-6,9,13,17H,7-8,10H2,1-2H3,(H,23,28)(H,22,24,27)/t17-/m0/s1.
What are the key properties of (3S)-N-[3-cyclopropyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[3-cyclopropyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 407.43 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-cyclopropyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 135892201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).