1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid

C16H22N6O3 — CID 56883865

IUPAC1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
SMILESCc1nccn1C1(C(=O)O)CCN(c2cc(NCCO)ncn2)CC1
InChIInChI=1S/C16H22N6O3/c1-12-17-4-8-22(12)16(15(24)25)2-6-21(7-3-16)14-10-13(18-5-9-23)19-11-20-14/h4,8,10-11,23H,2-3,5-7,9H2,1H3,(H,24,25)(H,18,19,20)
InChIKeyCNOXHGDPVBESMO-UHFFFAOYSA-N
MW346.39 g/mol
LogP0.47
Rot. Bonds6

About 1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid

1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid (PubChem CID 56883865) has the molecular formula C16H22N6O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
PubChem CID56883865
Molecular FormulaC16H22N6O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Name1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
SMILESCc1nccn1C1(C(=O)O)CCN(c2cc(NCCO)ncn2)CC1
InChIInChI=1S/C16H22N6O3/c1-12-17-4-8-22(12)16(15(24)25)2-6-21(7-3-16)14-10-13(18-5-9-23)19-11-20-14/h4,8,10-11,23H,2-3,5-7,9H2,1H3,(H,24,25)(H,18,19,20)
InChIKeyCNOXHGDPVBESMO-UHFFFAOYSA-N
XLogP0.47
TPSA116.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 56901457
1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-phenoxypiperidine-4-carboxylic acid
CID 56915236
2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethanol
CID 24880632
1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid
CID 156603350
2-methyl-N-[3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]propyl]propanamide
CID 100650371
1-[4-[6-(butylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112855082
1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192683
1-[4-[6-(3-methoxypropylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112856840
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2-methoxyethyl)pyrimidin-4-amine
CID 112856693
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]cyclobutanecarboxamide
CID 122290861
4-tert-butyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 56919538
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 121073997

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid (CID 56883865) is 1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid is Cc1nccn1C1(C(=O)O)CCN(c2cc(NCCO)ncn2)CC1.
What is the InChIKey of 1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid?
The InChIKey is CNOXHGDPVBESMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3/c1-12-17-4-8-22(12)16(15(24)25)2-6-21(7-3-16)14-10-13(18-5-9-23)19-11-20-14/h4,8,10-11,23H,2-3,5-7,9H2,1H3,(H,24,25)(H,18,19,20).
What are the key properties of 1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid?
1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid has a molecular weight of 346.39 g/mol, XLogP of 0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 56883865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).