2-[2-[(3R,4S)-4-hydroxyoxolan-3-yl]ethylamino]-4-methylpyrimidine-5-carboxylic acid

C12H17N3O4 — CID 167757701

IUPAC2-[2-[(3R,4S)-4-hydroxyoxolan-3-yl]ethylamino]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(NCC[C@@H]2COC[C@H]2O)ncc1C(=O)O
InChIInChI=1S/C12H17N3O4/c1-7-9(11(17)18)4-14-12(15-7)13-3-2-8-5-19-6-10(8)16/h4,8,10,16H,2-3,5-6H2,1H3,(H,17,18)(H,13,14,15)/t8-,10-/m1/s1
InChIKeyAJMWNAHWBAYUCD-PSASIEDQSA-N
MW267.28 g/mol
LogP0.29
Rot. Bonds5

About 2-[2-[(3R,4S)-4-hydroxyoxolan-3-yl]ethylamino]-4-methylpyrimidine-5-carboxylic acid

2-[2-[(3R,4S)-4-hydroxyoxolan-3-yl]ethylamino]-4-methylpyrimidine-5-carboxylic acid (PubChem CID 167757701) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[2-[(3R,4S)-4-hydroxyoxolan-3-yl]ethylamino]-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(3R,4S)-4-hydroxyoxolan-3-yl]ethylamino]-4-methylpyrimidine-5-carboxylic acid
PubChem CID167757701
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-[2-[(3R,4S)-4-hydroxyoxolan-3-yl]ethylamino]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(NCC[C@@H]2COC[C@H]2O)ncc1C(=O)O
InChIInChI=1S/C12H17N3O4/c1-7-9(11(17)18)4-14-12(15-7)13-3-2-8-5-19-6-10(8)16/h4,8,10,16H,2-3,5-6H2,1H3,(H,17,18)(H,13,14,15)/t8-,10-/m1/s1
InChIKeyAJMWNAHWBAYUCD-PSASIEDQSA-N
XLogP0.29
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-Methoxyethyl)amino]-4-methylpyrimidine-5-carboxylic acid
CID 46397634
2-(Cyclopentylamino)-4-methylpyrimidine-5-carboxylic acid
CID 66489787
2-(Oxolan-3-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 113362242
4-(Difluoromethyl)-2-(oxolan-3-ylmethyl)pyrimidine-5-carboxylic acid
CID 113362245
2-[[(1S,2R)-2-hydroxycyclopentyl]methylamino]-4-methylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167776902
2-[(2-Cyclopentyloxy-3,3,3-trifluoropropyl)amino]-4-methylpyrimidine-5-carboxylic acid
CID 167983403
2-Cyclopentyloxy-4-methylpyrimidine-5-carboxylic acid
CID 23020222
Methyl 4-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxylate
CID 43839825
2-[(3-Methoxypropyl)amino]-4-methylpyrimidine-5-carboxylic acid
CID 46397635
4-Methyl-2-[(tetrahydrofuran-2-ylmethyl)amino]pyrimidine-5-carboxylic acid
CID 46397636
4-Methyl-2-[(oxolan-2-yl)methyl]pyrimidine-5-carboxylic acid
CID 61701845
4-Methyl-2-(oxolan-2-yl)pyrimidine-5-carboxylic acid
CID 65328546

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R,4S)-4-hydroxyoxolan-3-yl]ethylamino]-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[2-[(3R,4S)-4-hydroxyoxolan-3-yl]ethylamino]-4-methylpyrimidine-5-carboxylic acid (CID 167757701) is 2-[2-[(3R,4S)-4-hydroxyoxolan-3-yl]ethylamino]-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[2-[(3R,4S)-4-hydroxyoxolan-3-yl]ethylamino]-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[2-[(3R,4S)-4-hydroxyoxolan-3-yl]ethylamino]-4-methylpyrimidine-5-carboxylic acid is Cc1nc(NCC[C@@H]2COC[C@H]2O)ncc1C(=O)O.
What is the InChIKey of 2-[2-[(3R,4S)-4-hydroxyoxolan-3-yl]ethylamino]-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is AJMWNAHWBAYUCD-PSASIEDQSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-7-9(11(17)18)4-14-12(15-7)13-3-2-8-5-19-6-10(8)16/h4,8,10,16H,2-3,5-6H2,1H3,(H,17,18)(H,13,14,15)/t8-,10-/m1/s1.
What are the key properties of 2-[2-[(3R,4S)-4-hydroxyoxolan-3-yl]ethylamino]-4-methylpyrimidine-5-carboxylic acid?
2-[2-[(3R,4S)-4-hydroxyoxolan-3-yl]ethylamino]-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R,4S)-4-hydroxyoxolan-3-yl]ethylamino]-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 167757701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).