acetaldehyde;2-(6-cyclohexyloxy-5-fluoro-3-pyridinyl)pyrimidine-5-carbonitrile;2-(methylamino)propan-1-ol

C22H30FN5O3 — CID 144830456

IUPACacetaldehyde;2-(6-cyclohexyloxy-5-fluoro-3-pyridinyl)pyrimidine-5-carbonitrile;2-(methylamino)propan-1-ol
SMILESCC=O.CNC(C)CO.N#Cc1cnc(-c2cnc(OC3CCCCC3)c(F)c2)nc1
InChIInChI=1S/C16H15FN4O.C4H11NO.C2H4O/c17-14-6-12(15-19-8-11(7-18)9-20-15)10-21-16(14)22-13-4-2-1-3-5-13;1-4(3-6)5-2;1-2-3/h6,8-10,13H,1-5H2;4-6H,3H2,1-2H3;2H,1H3
InChIKeyMGVMWVQRAKYURN-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.05
Rot. Bonds5

About acetaldehyde;2-(6-cyclohexyloxy-5-fluoro-3-pyridinyl)pyrimidine-5-carbonitrile;2-(methylamino)propan-1-ol

acetaldehyde;2-(6-cyclohexyloxy-5-fluoro-3-pyridinyl)pyrimidine-5-carbonitrile;2-(methylamino)propan-1-ol (PubChem CID 144830456) has the molecular formula C22H30FN5O3 and a molecular weight of 431.51 g/mol. Its IUPAC name is acetaldehyde;2-(6-cyclohexyloxy-5-fluoro-3-pyridinyl)pyrimidine-5-carbonitrile;2-(methylamino)propan-1-ol.

Molecular Properties

Compound Nameacetaldehyde;2-(6-cyclohexyloxy-5-fluoro-3-pyridinyl)pyrimidine-5-carbonitrile;2-(methylamino)propan-1-ol
PubChem CID144830456
Molecular FormulaC22H30FN5O3
Molecular Weight431.51 g/mol
Exact Mass431.23
IUPAC Nameacetaldehyde;2-(6-cyclohexyloxy-5-fluoro-3-pyridinyl)pyrimidine-5-carbonitrile;2-(methylamino)propan-1-ol
SMILESCC=O.CNC(C)CO.N#Cc1cnc(-c2cnc(OC3CCCCC3)c(F)c2)nc1
InChIInChI=1S/C16H15FN4O.C4H11NO.C2H4O/c17-14-6-12(15-19-8-11(7-18)9-20-15)10-21-16(14)22-13-4-2-1-3-5-13;1-4(3-6)5-2;1-2-3/h6,8-10,13H,1-5H2;4-6H,3H2,1-2H3;2H,1H3
InChIKeyMGVMWVQRAKYURN-UHFFFAOYSA-N
XLogP3.05
TPSA121.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2-(6-cyclohexyloxy-5-fluoro-3-pyridinyl)pyrimidine-5-carbonitrile;2-(methylamino)propan-1-ol?
The IUPAC name of acetaldehyde;2-(6-cyclohexyloxy-5-fluoro-3-pyridinyl)pyrimidine-5-carbonitrile;2-(methylamino)propan-1-ol (CID 144830456) is acetaldehyde;2-(6-cyclohexyloxy-5-fluoro-3-pyridinyl)pyrimidine-5-carbonitrile;2-(methylamino)propan-1-ol.
What is the SMILES notation for acetaldehyde;2-(6-cyclohexyloxy-5-fluoro-3-pyridinyl)pyrimidine-5-carbonitrile;2-(methylamino)propan-1-ol?
The canonical SMILES for acetaldehyde;2-(6-cyclohexyloxy-5-fluoro-3-pyridinyl)pyrimidine-5-carbonitrile;2-(methylamino)propan-1-ol is CC=O.CNC(C)CO.N#Cc1cnc(-c2cnc(OC3CCCCC3)c(F)c2)nc1.
What is the InChIKey of acetaldehyde;2-(6-cyclohexyloxy-5-fluoro-3-pyridinyl)pyrimidine-5-carbonitrile;2-(methylamino)propan-1-ol?
The InChIKey is MGVMWVQRAKYURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O.C4H11NO.C2H4O/c17-14-6-12(15-19-8-11(7-18)9-20-15)10-21-16(14)22-13-4-2-1-3-5-13;1-4(3-6)5-2;1-2-3/h6,8-10,13H,1-5H2;4-6H,3H2,1-2H3;2H,1H3.
What are the key properties of acetaldehyde;2-(6-cyclohexyloxy-5-fluoro-3-pyridinyl)pyrimidine-5-carbonitrile;2-(methylamino)propan-1-ol?
acetaldehyde;2-(6-cyclohexyloxy-5-fluoro-3-pyridinyl)pyrimidine-5-carbonitrile;2-(methylamino)propan-1-ol has a molecular weight of 431.51 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;2-(6-cyclohexyloxy-5-fluoro-3-pyridinyl)pyrimidine-5-carbonitrile;2-(methylamino)propan-1-ol is sourced from PubChem (CID 144830456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).