2-(fluoromethyl)-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid

C19H22FN3O3 — CID 123452334

IUPAC2-(fluoromethyl)-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid
SMILESCc1ccc(C2CCCC(CNc3cc(C(=O)O)nc(CF)n3)O2)cc1
InChIInChI=1S/C19H22FN3O3/c1-12-5-7-13(8-6-12)16-4-2-3-14(26-16)11-21-17-9-15(19(24)25)22-18(10-20)23-17/h5-9,14,16H,2-4,10-11H2,1H3,(H,24,25)(H,21,22,23)
InChIKeySMQQYNFNGZAXLI-UHFFFAOYSA-N
MW359.40 g/mol
LogP3.68
Rot. Bonds6

About 2-(fluoromethyl)-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid

2-(fluoromethyl)-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid (PubChem CID 123452334) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is 2-(fluoromethyl)-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(fluoromethyl)-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid
PubChem CID123452334
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name2-(fluoromethyl)-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid
SMILESCc1ccc(C2CCCC(CNc3cc(C(=O)O)nc(CF)n3)O2)cc1
InChIInChI=1S/C19H22FN3O3/c1-12-5-7-13(8-6-12)16-4-2-3-14(26-16)11-21-17-9-15(19(24)25)22-18(10-20)23-17/h5-9,14,16H,2-4,10-11H2,1H3,(H,24,25)(H,21,22,23)
InChIKeySMQQYNFNGZAXLI-UHFFFAOYSA-N
XLogP3.68
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-6-[[6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid
CID 76669383
6-chloro-2-methoxy-N-[[6-(4-methylphenyl)oxan-2-yl]methyl]pyrimidin-4-amine
CID 76669350
5-methoxy-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid
CID 123487680
4-chloro-2-(fluoromethyl)-6-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]pyrimidine
CID 158668542
1-[5-methyl-6-[[(6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-one
CID 90352695
(2R,6S)-2-(iodomethyl)-6-(4-methylphenyl)oxane
CID 58035404
ethanesulfonic acid;5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carbaldehyde
CID 175128165
5-methyl-6-[[(2R,6S)-6-(3-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid
CID 68502402
5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid
CID 68514829
5-methyl-6-[[(6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid
CID 90360657
[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 87480870
6-chloro-N-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 58035098

Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(fluoromethyl)-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid (CID 123452334) is 2-(fluoromethyl)-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(fluoromethyl)-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(fluoromethyl)-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid is Cc1ccc(C2CCCC(CNc3cc(C(=O)O)nc(CF)n3)O2)cc1.
What is the InChIKey of 2-(fluoromethyl)-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid?
The InChIKey is SMQQYNFNGZAXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3/c1-12-5-7-13(8-6-12)16-4-2-3-14(26-16)11-21-17-9-15(19(24)25)22-18(10-20)23-17/h5-9,14,16H,2-4,10-11H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 2-(fluoromethyl)-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid?
2-(fluoromethyl)-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid has a molecular weight of 359.40 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 123452334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).