2-[(3,3-dimethyloxan-4-yl)methylamino]-4-methylpyrimidine-5-carboxylic acid

C14H21N3O3 — CID 167803533

IUPAC2-[(3,3-dimethyloxan-4-yl)methylamino]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(NCC2CCOCC2(C)C)ncc1C(=O)O
InChIInChI=1S/C14H21N3O3/c1-9-11(12(18)19)7-16-13(17-9)15-6-10-4-5-20-8-14(10,2)3/h7,10H,4-6,8H2,1-3H3,(H,18,19)(H,15,16,17)
InChIKeyFPJGDOFDNRXPIP-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.96
Rot. Bonds4

About 2-[(3,3-dimethyloxan-4-yl)methylamino]-4-methylpyrimidine-5-carboxylic acid

2-[(3,3-dimethyloxan-4-yl)methylamino]-4-methylpyrimidine-5-carboxylic acid (PubChem CID 167803533) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[(3,3-dimethyloxan-4-yl)methylamino]-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3,3-dimethyloxan-4-yl)methylamino]-4-methylpyrimidine-5-carboxylic acid
PubChem CID167803533
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-[(3,3-dimethyloxan-4-yl)methylamino]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(NCC2CCOCC2(C)C)ncc1C(=O)O
InChIInChI=1S/C14H21N3O3/c1-9-11(12(18)19)7-16-13(17-9)15-6-10-4-5-20-8-14(10,2)3/h7,10H,4-6,8H2,1-3H3,(H,18,19)(H,15,16,17)
InChIKeyFPJGDOFDNRXPIP-UHFFFAOYSA-N
XLogP1.96
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,3-dimethyloxan-4-yl)amino]-4-methylpyrimidine-5-carboxylic acid
CID 167821719
2-(cyclopentylmethylamino)-4-methylpyrimidine-5-carboxylic acid
CID 83181809
4-methyl-2-[(2-methylcyclopentyl)methylamino]pyrimidine-5-carboxylic acid
CID 107418984
2-[(3-hydroxycyclohexyl)methylamino]-4-methylpyrimidine-5-carboxylic acid
CID 114148420
2-[[(1R,2R)-2-(hydroxymethyl)cyclopropyl]methylamino]-4-methylpyrimidine-5-carboxylic acid
CID 167892735
2-[2-[(3R,4S)-4-hydroxyoxolan-3-yl]ethylamino]-4-methylpyrimidine-5-carboxylic acid
CID 167757701
4-methyl-2-[(4-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methylamino]pyrimidine-5-carboxylic acid
CID 166258659
2-[2-[cyclopentyl(methyl)amino]ethylamino]-4-methylpyrimidine-5-carboxylic acid
CID 83181981
4-methyl-2-(3-morpholin-4-ylpropylamino)pyrimidine-5-carboxylic acid
CID 83182094
2-[(1,4-dimethylpiperazin-2-yl)methylamino]-4-methylpyrimidine-5-carboxylic acid
CID 83182057
2-[2-(dimethylcarbamoylamino)ethylamino]-4-methylpyrimidine-5-carboxylic acid
CID 83184782
1-[4-methyl-2-(oxan-3-ylmethylamino)pyrimidin-5-yl]ethanone
CID 135089444

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethyloxan-4-yl)methylamino]-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(3,3-dimethyloxan-4-yl)methylamino]-4-methylpyrimidine-5-carboxylic acid (CID 167803533) is 2-[(3,3-dimethyloxan-4-yl)methylamino]-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(3,3-dimethyloxan-4-yl)methylamino]-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(3,3-dimethyloxan-4-yl)methylamino]-4-methylpyrimidine-5-carboxylic acid is Cc1nc(NCC2CCOCC2(C)C)ncc1C(=O)O.
What is the InChIKey of 2-[(3,3-dimethyloxan-4-yl)methylamino]-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is FPJGDOFDNRXPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9-11(12(18)19)7-16-13(17-9)15-6-10-4-5-20-8-14(10,2)3/h7,10H,4-6,8H2,1-3H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-[(3,3-dimethyloxan-4-yl)methylamino]-4-methylpyrimidine-5-carboxylic acid?
2-[(3,3-dimethyloxan-4-yl)methylamino]-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethyloxan-4-yl)methylamino]-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 167803533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).