1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid

C14H20N4O3 — CID 122048445

IUPAC1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2nccc(NC3CCCOC3)n2)C1
InChIInChI=1S/C14H20N4O3/c19-13(20)10-4-6-18(8-10)14-15-5-3-12(17-14)16-11-2-1-7-21-9-11/h3,5,10-11H,1-2,4,6-9H2,(H,19,20)(H,15,16,17)
InChIKeyAQWHGSWFPDRNCN-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.98
Rot. Bonds4

About 1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid

1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 122048445) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID122048445
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2nccc(NC3CCCOC3)n2)C1
InChIInChI=1S/C14H20N4O3/c19-13(20)10-4-6-18(8-10)14-15-5-3-12(17-14)16-11-2-1-7-21-9-11/h3,5,10-11H,1-2,4,6-9H2,(H,19,20)(H,15,16,17)
InChIKeyAQWHGSWFPDRNCN-UHFFFAOYSA-N
XLogP0.98
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3aR*,6aR*)-2-(2-methoxyethyl)-5-[4-(methylamino)-2-pyrimidinyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72837799
(3S,4S)-4-(methoxymethyl)-N-propan-2-yl-1-pyrimidin-4-ylpyrrolidine-3-carboxamide
CID 124052046
1-(Dimethylamino)-2-methyl-3-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]propan-2-ol
CID 128967102
(3S,4S)-1-[4-(oxan-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063738
(3S,4S)-1-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063791
(3S,4S)-1-(6-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064024
N-(2-methoxyethyl)-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 171695544
N-cyclopentyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 171695871
2-[4-(oxan-4-ylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 171697115
1-[4-(Pyrrolidin-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 51046231
[1-[4-(2-Morpholin-4-ylethylamino)pyrimidin-2-yl]pyrrolidin-2-yl]methanol
CID 117091072
(3aR)-5-(2-aminopyrimidin-4-yl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 168451985

Frequently Asked Questions

What is the IUPAC name of 1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid (CID 122048445) is 1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(c2nccc(NC3CCCOC3)n2)C1.
What is the InChIKey of 1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is AQWHGSWFPDRNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c19-13(20)10-4-6-18(8-10)14-15-5-3-12(17-14)16-11-2-1-7-21-9-11/h3,5,10-11H,1-2,4,6-9H2,(H,19,20)(H,15,16,17).
What are the key properties of 1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(oxan-3-ylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122048445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).