(2S,3R,4S)-3-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carbaldehyde

C14H21N5O — CID 87785998

IUPAC(2S,3R,4S)-3-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carbaldehyde
SMILESC[C@H]1[C@H](N2CCN(c3ncccn3)CC2)CN[C@@H]1C=O
InChIInChI=1S/C14H21N5O/c1-11-12(10-20)17-9-13(11)18-5-7-19(8-6-18)14-15-3-2-4-16-14/h2-4,10-13,17H,5-9H2,1H3/t11-,12-,13-/m1/s1
InChIKeyBFWZHLQRYVYJLN-JHJVBQTASA-N
MW275.36 g/mol
LogP-0.23
Rot. Bonds3

About (2S,3R,4S)-3-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carbaldehyde

(2S,3R,4S)-3-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carbaldehyde (PubChem CID 87785998) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is (2S,3R,4S)-3-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3R,4S)-3-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carbaldehyde
PubChem CID87785998
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name(2S,3R,4S)-3-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carbaldehyde
SMILESC[C@H]1[C@H](N2CCN(c3ncccn3)CC2)CN[C@@H]1C=O
InChIInChI=1S/C14H21N5O/c1-11-12(10-20)17-9-13(11)18-5-7-19(8-6-18)14-15-3-2-4-16-14/h2-4,10-13,17H,5-9H2,1H3/t11-,12-,13-/m1/s1
InChIKeyBFWZHLQRYVYJLN-JHJVBQTASA-N
XLogP-0.23
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(4-pyrimidin-2-ylpiperazin-1-yl)cyclobutane-1-carboxylic acid
CID 80997460
(3S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 87937395
azane;2-(4-methylpiperidin-1-yl)pyrimidine
CID 70283358
2-[4-(3-methylcyclohexyl)piperazin-1-yl]pyrimidine
CID 44827945
ethane;2-(4-methylpiperazin-1-yl)pyrimidine
CID 143004762
N-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclohexan-1-amine
CID 114762763
(3aS,7aR)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 133137064
2-[4-(4-ethylcyclohexyl)piperazin-1-yl]pyrimidine
CID 5143216
2-[4-(azetidin-3-ylmethyl)piperazin-1-yl]pyrimidine;ethane
CID 171070316
2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]pyrimidine
CID 30982970
2-(3,4-dimethylpyrrolidin-1-yl)pyrimidine
CID 130659210
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-3-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S,3R,4S)-3-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carbaldehyde (CID 87785998) is (2S,3R,4S)-3-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S,3R,4S)-3-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S,3R,4S)-3-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carbaldehyde is C[C@H]1[C@H](N2CCN(c3ncccn3)CC2)CN[C@@H]1C=O.
What is the InChIKey of (2S,3R,4S)-3-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carbaldehyde?
The InChIKey is BFWZHLQRYVYJLN-JHJVBQTASA-N. The full InChI is InChI=1S/C14H21N5O/c1-11-12(10-20)17-9-13(11)18-5-7-19(8-6-18)14-15-3-2-4-16-14/h2-4,10-13,17H,5-9H2,1H3/t11-,12-,13-/m1/s1.
What are the key properties of (2S,3R,4S)-3-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carbaldehyde?
(2S,3R,4S)-3-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carbaldehyde has a molecular weight of 275.36 g/mol, XLogP of -0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-3-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 87785998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).