morpholin-4-yl-[4-pyrrolidin-1-yl-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]methanone

C22H28N4O5 — CID 42670236

IUPACmorpholin-4-yl-[4-pyrrolidin-1-yl-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]methanone
SMILESCOc1cc(-c2ncc(C(=O)N3CCOCC3)c(N3CCCC3)n2)cc(OC)c1OC
InChIInChI=1S/C22H28N4O5/c1-28-17-12-15(13-18(29-2)19(17)30-3)20-23-14-16(21(24-20)25-6-4-5-7-25)22(27)26-8-10-31-11-9-26/h12-14H,4-11H2,1-3H3
InChIKeyLRWIFIRZBWDETC-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.24
Rot. Bonds6

About morpholin-4-yl-[4-pyrrolidin-1-yl-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]methanone

morpholin-4-yl-[4-pyrrolidin-1-yl-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]methanone (PubChem CID 42670236) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is morpholin-4-yl-[4-pyrrolidin-1-yl-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[4-pyrrolidin-1-yl-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]methanone
PubChem CID42670236
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Namemorpholin-4-yl-[4-pyrrolidin-1-yl-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]methanone
SMILESCOc1cc(-c2ncc(C(=O)N3CCOCC3)c(N3CCCC3)n2)cc(OC)c1OC
InChIInChI=1S/C22H28N4O5/c1-28-17-12-15(13-18(29-2)19(17)30-3)20-23-14-16(21(24-20)25-6-4-5-7-25)22(27)26-8-10-31-11-9-26/h12-14H,4-11H2,1-3H3
InChIKeyLRWIFIRZBWDETC-UHFFFAOYSA-N
XLogP2.24
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 42672046
N-(2-methylpropyl)-4-piperidin-1-yl-2-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
CID 42670243
2-(3,4-dimethoxyphenyl)-4-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
CID 53214897
2-(3,4-dimethoxyphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 53214933
1-[4-[2-(3-methylphenyl)-4-piperidin-1-ylpyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 42670767
morpholin-4-yl-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 3878547
pyrrolidin-1-yl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone
CID 5133126
[2-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 42822398
(2-amino-4-methoxy-5-piperidin-1-ylphenyl)-morpholin-4-ylmethanone
CID 121360080
N-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
CID 42671328
morpholin-4-yl-[4-(3,4,5-trimethoxyanilino)-2-pyridinyl]methanone
CID 109206544
4-(5-methoxy-2-phenylpyrimidin-4-yl)morpholine
CID 3329093

Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[4-pyrrolidin-1-yl-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]methanone?
The IUPAC name of morpholin-4-yl-[4-pyrrolidin-1-yl-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]methanone (CID 42670236) is morpholin-4-yl-[4-pyrrolidin-1-yl-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]methanone.
What is the SMILES notation for morpholin-4-yl-[4-pyrrolidin-1-yl-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]methanone?
The canonical SMILES for morpholin-4-yl-[4-pyrrolidin-1-yl-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]methanone is COc1cc(-c2ncc(C(=O)N3CCOCC3)c(N3CCCC3)n2)cc(OC)c1OC.
What is the InChIKey of morpholin-4-yl-[4-pyrrolidin-1-yl-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]methanone?
The InChIKey is LRWIFIRZBWDETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-28-17-12-15(13-18(29-2)19(17)30-3)20-23-14-16(21(24-20)25-6-4-5-7-25)22(27)26-8-10-31-11-9-26/h12-14H,4-11H2,1-3H3.
What are the key properties of morpholin-4-yl-[4-pyrrolidin-1-yl-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]methanone?
morpholin-4-yl-[4-pyrrolidin-1-yl-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]methanone has a molecular weight of 428.49 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[4-pyrrolidin-1-yl-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 42670236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).