4-tert-butyl-2-(furan-2-ylmethylamino)pyrimidine-5-carboxylic acid

C14H17N3O3 — CID 91915936

IUPAC4-tert-butyl-2-(furan-2-ylmethylamino)pyrimidine-5-carboxylic acid
SMILESCC(C)(C)c1nc(NCc2ccco2)ncc1C(=O)O
InChIInChI=1S/C14H17N3O3/c1-14(2,3)11-10(12(18)19)8-16-13(17-11)15-7-9-5-4-6-20-9/h4-6,8H,7H2,1-3H3,(H,18,19)(H,15,16,17)
InChIKeyRTZCYRIEXJWGNV-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.68
Rot. Bonds4

About 4-tert-butyl-2-(furan-2-ylmethylamino)pyrimidine-5-carboxylic acid

4-tert-butyl-2-(furan-2-ylmethylamino)pyrimidine-5-carboxylic acid (PubChem CID 91915936) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-tert-butyl-2-(furan-2-ylmethylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(furan-2-ylmethylamino)pyrimidine-5-carboxylic acid
PubChem CID91915936
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name4-tert-butyl-2-(furan-2-ylmethylamino)pyrimidine-5-carboxylic acid
SMILESCC(C)(C)c1nc(NCc2ccco2)ncc1C(=O)O
InChIInChI=1S/C14H17N3O3/c1-14(2,3)11-10(12(18)19)8-16-13(17-11)15-7-9-5-4-6-20-9/h4-6,8H,7H2,1-3H3,(H,18,19)(H,15,16,17)
InChIKeyRTZCYRIEXJWGNV-UHFFFAOYSA-N
XLogP2.68
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

disodium;2-(furan-2-ylmethylamino)-4-oxidopyrimidine-5-carboxylate
CID 140677688
5-amino-2-(furan-2-ylmethylamino)pyridine-3-carboxylic acid
CID 82475430
1-[2-[3-(furan-2-yl)propylamino]-4-methylpyrimidin-5-yl]ethanone
CID 137335001
N-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)methylamino]-4-methylpyrimidine-5-carboxamide
CID 20959722
5-(furan-2-ylmethylamino)pyrimidine-4-carboxylic acid
CID 131974169
4-N-ethyl-2-N-(furan-2-ylmethyl)-4-N-phenylpyrimidine-2,4-diamine
CID 112889343
2-(furan-2-ylmethylamino)-N-phenylpyrimidine-4-carboxamide
CID 109303311
N-(furan-2-ylmethyl)pyrimidin-2-amine
CID 28514232
2,3-difluoro-4-(furan-2-ylmethylamino)benzoic acid
CID 79837782
N-butyl-2-(furan-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109248063
N-benzyl-2-(furan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109303247
5-bromo-2-N-ethyl-4-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine
CID 80766356

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(furan-2-ylmethylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-(furan-2-ylmethylamino)pyrimidine-5-carboxylic acid (CID 91915936) is 4-tert-butyl-2-(furan-2-ylmethylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-(furan-2-ylmethylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-(furan-2-ylmethylamino)pyrimidine-5-carboxylic acid is CC(C)(C)c1nc(NCc2ccco2)ncc1C(=O)O.
What is the InChIKey of 4-tert-butyl-2-(furan-2-ylmethylamino)pyrimidine-5-carboxylic acid?
The InChIKey is RTZCYRIEXJWGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-14(2,3)11-10(12(18)19)8-16-13(17-11)15-7-9-5-4-6-20-9/h4-6,8H,7H2,1-3H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-tert-butyl-2-(furan-2-ylmethylamino)pyrimidine-5-carboxylic acid?
4-tert-butyl-2-(furan-2-ylmethylamino)pyrimidine-5-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(furan-2-ylmethylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 91915936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).