4-(4-methoxyphenoxy)-6-methyl-2-[(3R)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]pyrimidine

C21H25N5O2 — CID 95844005

IUPAC4-(4-methoxyphenoxy)-6-methyl-2-[(3R)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]pyrimidine
SMILESCOc1ccc(Oc2cc(C)nc([C@@H]3CCN(Cc4nccn4C)C3)n2)cc1
InChIInChI=1S/C21H25N5O2/c1-15-12-20(28-18-6-4-17(27-3)5-7-18)24-21(23-15)16-8-10-26(13-16)14-19-22-9-11-25(19)2/h4-7,9,11-12,16H,8,10,13-14H2,1-3H3/t16-/m1/s1
InChIKeyRXCWKHSGPQHMPO-MRXNPFEDSA-N
MW379.46 g/mol
LogP3.31
Rot. Bonds6

About 4-(4-methoxyphenoxy)-6-methyl-2-[(3R)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]pyrimidine

4-(4-methoxyphenoxy)-6-methyl-2-[(3R)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]pyrimidine (PubChem CID 95844005) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-(4-methoxyphenoxy)-6-methyl-2-[(3R)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]pyrimidine.

Molecular Properties

Compound Name4-(4-methoxyphenoxy)-6-methyl-2-[(3R)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]pyrimidine
PubChem CID95844005
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name4-(4-methoxyphenoxy)-6-methyl-2-[(3R)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]pyrimidine
SMILESCOc1ccc(Oc2cc(C)nc([C@@H]3CCN(Cc4nccn4C)C3)n2)cc1
InChIInChI=1S/C21H25N5O2/c1-15-12-20(28-18-6-4-17(27-3)5-7-18)24-21(23-15)16-8-10-26(13-16)14-19-22-9-11-25(19)2/h4-7,9,11-12,16H,8,10,13-14H2,1-3H3/t16-/m1/s1
InChIKeyRXCWKHSGPQHMPO-MRXNPFEDSA-N
XLogP3.31
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2-fluorophenoxy)-6-methyl-2-[(3S)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]pyrimidine
CID 95844012
1-[3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 110270128
cyclopropyl-[(3S)-3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]methanone
CID 95822246
[3-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 110270342
2-[[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]methyl]-5-methoxy-1H-indole
CID 127246676
(4-methoxyphenyl)-[1-[1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carbonyl]piperidin-4-yl]methanone
CID 112840004
2-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-6-pyridin-3-yloxypyrazine
CID 95844018
1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-3-(1-methylimidazol-2-yl)piperidine
CID 77088238
6-methyl-N-[4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-2-pyridinyl]pyridin-2-amine
CID 110111465
5-methyl-2-[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]pyridine
CID 110257106
2-methyl-4-[(3S)-1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]pyrimidine
CID 95816201
(2R)-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-1-[(1-methylimidazol-2-yl)methyl]piperazine
CID 95305075

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenoxy)-6-methyl-2-[(3R)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]pyrimidine?
The IUPAC name of 4-(4-methoxyphenoxy)-6-methyl-2-[(3R)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]pyrimidine (CID 95844005) is 4-(4-methoxyphenoxy)-6-methyl-2-[(3R)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]pyrimidine.
What is the SMILES notation for 4-(4-methoxyphenoxy)-6-methyl-2-[(3R)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]pyrimidine?
The canonical SMILES for 4-(4-methoxyphenoxy)-6-methyl-2-[(3R)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]pyrimidine is COc1ccc(Oc2cc(C)nc([C@@H]3CCN(Cc4nccn4C)C3)n2)cc1.
What is the InChIKey of 4-(4-methoxyphenoxy)-6-methyl-2-[(3R)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]pyrimidine?
The InChIKey is RXCWKHSGPQHMPO-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-15-12-20(28-18-6-4-17(27-3)5-7-18)24-21(23-15)16-8-10-26(13-16)14-19-22-9-11-25(19)2/h4-7,9,11-12,16H,8,10,13-14H2,1-3H3/t16-/m1/s1.
What are the key properties of 4-(4-methoxyphenoxy)-6-methyl-2-[(3R)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]pyrimidine?
4-(4-methoxyphenoxy)-6-methyl-2-[(3R)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]pyrimidine has a molecular weight of 379.46 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenoxy)-6-methyl-2-[(3R)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]pyrimidine is sourced from PubChem (CID 95844005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).