2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid

C10H13N3O3 — CID 167808639

IUPAC2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(N2CCC[C@H]2CO)n1
InChIInChI=1S/C10H13N3O3/c14-6-7-2-1-5-13(7)10-11-4-3-8(12-10)9(15)16/h3-4,7,14H,1-2,5-6H2,(H,15,16)/t7-/m0/s1
InChIKeyOOTKVXXVIACLCS-ZETCQYMHSA-N
MW223.23 g/mol
LogP0.14
Rot. Bonds3

About 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid

2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid (PubChem CID 167808639) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
PubChem CID167808639
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(N2CCC[C@H]2CO)n1
InChIInChI=1S/C10H13N3O3/c14-6-7-2-1-5-13(7)10-11-4-3-8(12-10)9(15)16/h3-4,7,14H,1-2,5-6H2,(H,15,16)/t7-/m0/s1
InChIKeyOOTKVXXVIACLCS-ZETCQYMHSA-N
XLogP0.14
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-ethylpiperidin-1-yl)pyrimidine-4-carboxylic acid
CID 107553615
[1-[4-(dimethylamino)pyrimidin-2-yl]pyrrolidin-2-yl]methanol
CID 155975322
[1-(4-aminopyrimidin-2-yl)azepan-2-yl]methanol
CID 116797534
[1-(2-methylpyrimidin-4-yl)pyrrolidin-2-yl]methanol
CID 62770947
2-(2-ethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide
CID 107546728
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrimidine-4-carboxylic acid
CID 107553724
N-cyclopropyl-2-(2-ethylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109295796
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 23541154
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylsulfanylpyrimidine-5-carboxylic acid
CID 22665575
4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]phenol
CID 117080479
[(2S)-1-(2-chloropyrimidin-4-yl)piperidin-2-yl]methanol
CID 94405708
[(2R)-1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylpyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 97044430

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid (CID 167808639) is 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(N2CCC[C@H]2CO)n1.
What is the InChIKey of 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid?
The InChIKey is OOTKVXXVIACLCS-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13N3O3/c14-6-7-2-1-5-13(7)10-11-4-3-8(12-10)9(15)16/h3-4,7,14H,1-2,5-6H2,(H,15,16)/t7-/m0/s1.
What are the key properties of 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid?
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid has a molecular weight of 223.23 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 167808639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).