2-[[1-(4-cyclopropylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde

C21H25N3O2 — CID 174627831

IUPAC2-[[1-(4-cyclopropylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde
SMILESCc1nc(CC2CCN(c3ccc(C4CC4)cc3)CC2)nc(C=O)c1O
InChIInChI=1S/C21H25N3O2/c1-14-21(26)19(13-25)23-20(22-14)12-15-8-10-24(11-9-15)18-6-4-17(5-7-18)16-2-3-16/h4-7,13,15-16,26H,2-3,8-12H2,1H3
InChIKeyNXVBIGXQZYXGMV-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.64
Rot. Bonds5

About 2-[[1-(4-cyclopropylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde

2-[[1-(4-cyclopropylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde (PubChem CID 174627831) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[[1-(4-cyclopropylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name2-[[1-(4-cyclopropylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde
PubChem CID174627831
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name2-[[1-(4-cyclopropylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde
SMILESCc1nc(CC2CCN(c3ccc(C4CC4)cc3)CC2)nc(C=O)c1O
InChIInChI=1S/C21H25N3O2/c1-14-21(26)19(13-25)23-20(22-14)12-15-8-10-24(11-9-15)18-6-4-17(5-7-18)16-2-3-16/h4-7,13,15-16,26H,2-3,8-12H2,1H3
InChIKeyNXVBIGXQZYXGMV-UHFFFAOYSA-N
XLogP3.64
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-2-[[1-[4-[(3-hydroxy-1,2-dihydropyridin-5-yl)methyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carboxamide
CID 70965908
4-(methoxymethyl)-6-methyl-2-[[1-(4-propylphenyl)piperidin-4-yl]methyl]pyrimidin-5-ol
CID 70965890
6-methyl-5-phenylmethoxy-2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4-carboxylic acid
CID 67156070
2-[[5-hydroxy-2-[[1-[4-[(5-hydroxy-3-pyridinyl)methyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid
CID 58257529
2-[[2-[[1-(3,4-dichlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
CID 58257727
2-[[5-hydroxy-6-methyl-2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4-carbonyl]amino]butanoic acid
CID 67155872
1-[4-(4-hydroxycyclohexyl)phenyl]piperidin-4-ol
CID 54277612
[4-carbamoyl-2-[[1-[4-(4-fluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate
CID 123175393
tert-butyl formate;2-[[1-[4-(1,3-dioxolan-2-yl)phenyl]piperidin-4-yl]methyl]-4-methyl-5-phenylmethoxypyrimidine
CID 174613554
2-[[5-hydroxy-6-methyl-2-[[1-[4-(2-pyridin-3-ylethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid
CID 58257468
5-[2-[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidin-4-yl]-5-oxopentanoic acid
CID 153136721
ethyl 2-deuterio-2-[[2-[[1-[4-(4-formylphenyl)phenyl]piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate
CID 123647219

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-cyclopropylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde?
The IUPAC name of 2-[[1-(4-cyclopropylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde (CID 174627831) is 2-[[1-(4-cyclopropylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde.
What is the SMILES notation for 2-[[1-(4-cyclopropylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde?
The canonical SMILES for 2-[[1-(4-cyclopropylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde is Cc1nc(CC2CCN(c3ccc(C4CC4)cc3)CC2)nc(C=O)c1O.
What is the InChIKey of 2-[[1-(4-cyclopropylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde?
The InChIKey is NXVBIGXQZYXGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-14-21(26)19(13-25)23-20(22-14)12-15-8-10-24(11-9-15)18-6-4-17(5-7-18)16-2-3-16/h4-7,13,15-16,26H,2-3,8-12H2,1H3.
What are the key properties of 2-[[1-(4-cyclopropylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde?
2-[[1-(4-cyclopropylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde has a molecular weight of 351.45 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-cyclopropylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde is sourced from PubChem (CID 174627831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).