6-methyl-2-N-pentyl-5-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrimidine-2,4-diamine

C23H35N5O — CID 66819401

IUPAC6-methyl-2-N-pentyl-5-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCCCCCNc1nc(C)c(Cc2ccc(OCCN3CCCC3)cc2)c(N)n1
InChIInChI=1S/C23H35N5O/c1-3-4-5-12-25-23-26-18(2)21(22(24)27-23)17-19-8-10-20(11-9-19)29-16-15-28-13-6-7-14-28/h8-11H,3-7,12-17H2,1-2H3,(H3,24,25,26,27)
InChIKeyOIWMSHAOCQSFJG-UHFFFAOYSA-N
MW397.57 g/mol
LogP4.03
Rot. Bonds11

About 6-methyl-2-N-pentyl-5-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrimidine-2,4-diamine

6-methyl-2-N-pentyl-5-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 66819401) has the molecular formula C23H35N5O and a molecular weight of 397.57 g/mol. Its IUPAC name is 6-methyl-2-N-pentyl-5-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-methyl-2-N-pentyl-5-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID66819401
Molecular FormulaC23H35N5O
Molecular Weight397.57 g/mol
Exact Mass397.28
IUPAC Name6-methyl-2-N-pentyl-5-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCCCCCNc1nc(C)c(Cc2ccc(OCCN3CCCC3)cc2)c(N)n1
InChIInChI=1S/C23H35N5O/c1-3-4-5-12-25-23-26-18(2)21(22(24)27-23)17-19-8-10-20(11-9-19)29-16-15-28-13-6-7-14-28/h8-11H,3-7,12-17H2,1-2H3,(H3,24,25,26,27)
InChIKeyOIWMSHAOCQSFJG-UHFFFAOYSA-N
XLogP4.03
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-N-pentyl-5-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-methyl-2-N-pentyl-5-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 66819401) is 6-methyl-2-N-pentyl-5-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-methyl-2-N-pentyl-5-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-methyl-2-N-pentyl-5-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrimidine-2,4-diamine is CCCCCNc1nc(C)c(Cc2ccc(OCCN3CCCC3)cc2)c(N)n1.
What is the InChIKey of 6-methyl-2-N-pentyl-5-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is OIWMSHAOCQSFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O/c1-3-4-5-12-25-23-26-18(2)21(22(24)27-23)17-19-8-10-20(11-9-19)29-16-15-28-13-6-7-14-28/h8-11H,3-7,12-17H2,1-2H3,(H3,24,25,26,27).
What are the key properties of 6-methyl-2-N-pentyl-5-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
6-methyl-2-N-pentyl-5-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 397.57 g/mol, XLogP of 4.03, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-N-pentyl-5-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 66819401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).