N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide

C17H20N4O4 — CID 109251873

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide
SMILESCOCCCNc1ncc(C(=O)NCc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C17H20N4O4/c1-23-6-2-5-18-17-20-9-13(10-21-17)16(22)19-8-12-3-4-14-15(7-12)25-11-24-14/h3-4,7,9-10H,2,5-6,8,11H2,1H3,(H,19,22)(H,18,20,21)
InChIKeyAHSZUCNBTFWYRA-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.58
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide (PubChem CID 109251873) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide
PubChem CID109251873
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide
SMILESCOCCCNc1ncc(C(=O)NCc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C17H20N4O4/c1-23-6-2-5-18-17-20-9-13(10-21-17)16(22)19-8-12-3-4-14-15(7-12)25-11-24-14/h3-4,7,9-10H,2,5-6,8,11H2,1H3,(H,19,22)(H,18,20,21)
InChIKeyAHSZUCNBTFWYRA-UHFFFAOYSA-N
XLogP1.58
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(pentylamino)pyrimidine-5-carboxamide
CID 109258193
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256217
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-methoxypropyl)pyridine-3,5-dicarboxamide
CID 109103588
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-morpholin-4-ylethylamino)pyrimidine-5-carboxamide
CID 109253190
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide
CID 72924871
5-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyrazine-2-carboxamide
CID 109276045
N-(2-methoxyethyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide
CID 109251301
2-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-2,5-dicarboxamide
CID 1294350
N-(1,3-benzodioxol-5-ylmethyl)-2-(dipropylamino)pyrimidine-5-carboxamide
CID 109258197
N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-4-ylpyrimidine-5-carboxamide
CID 72901757
2-(3-acetylanilino)-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-5-carboxamide
CID 109258234
3-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-3,5-dicarboxamide
CID 69355147

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide (CID 109251873) is N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide is COCCCNc1ncc(C(=O)NCc2ccc3c(c2)OCO3)cn1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide?
The InChIKey is AHSZUCNBTFWYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-23-6-2-5-18-17-20-9-13(10-21-17)16(22)19-8-12-3-4-14-15(7-12)25-11-24-14/h3-4,7,9-10H,2,5-6,8,11H2,1H3,(H,19,22)(H,18,20,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide has a molecular weight of 344.37 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109251873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).