N-[5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]formamide

C24H33N5O3 — CID 139495291

IUPACN-[5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]formamide
SMILESCNc1cnc(OCC2CCOCC2)nc1N(C=O)Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C24H33N5O3/c1-25-22-14-26-24(32-17-19-7-11-31-12-8-19)27-23(22)29(18-30)16-21-6-4-5-20(13-21)15-28-9-2-3-10-28/h4-6,13-14,18-19,25H,2-3,7-12,15-17H2,1H3
InChIKeyZAUNZLPTROBEPI-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.08
Rot. Bonds10

About N-[5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]formamide

N-[5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]formamide (PubChem CID 139495291) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]formamide.

Molecular Properties

Compound NameN-[5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]formamide
PubChem CID139495291
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC NameN-[5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]formamide
SMILESCNc1cnc(OCC2CCOCC2)nc1N(C=O)Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C24H33N5O3/c1-25-22-14-26-24(32-17-19-7-11-31-12-8-19)27-23(22)29(18-30)16-21-6-4-5-20(13-21)15-28-9-2-3-10-28/h4-6,13-14,18-19,25H,2-3,7-12,15-17H2,1H3
InChIKeyZAUNZLPTROBEPI-UHFFFAOYSA-N
XLogP3.08
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]formamide?
The IUPAC name of N-[5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]formamide (CID 139495291) is N-[5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]formamide.
What is the SMILES notation for N-[5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]formamide?
The canonical SMILES for N-[5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]formamide is CNc1cnc(OCC2CCOCC2)nc1N(C=O)Cc1cccc(CN2CCCC2)c1.
What is the InChIKey of N-[5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]formamide?
The InChIKey is ZAUNZLPTROBEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-25-22-14-26-24(32-17-19-7-11-31-12-8-19)27-23(22)29(18-30)16-21-6-4-5-20(13-21)15-28-9-2-3-10-28/h4-6,13-14,18-19,25H,2-3,7-12,15-17H2,1H3.
What are the key properties of N-[5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]formamide?
N-[5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]formamide has a molecular weight of 439.56 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]formamide is sourced from PubChem (CID 139495291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).