5-[(4-heptoxyphenyl)methyl]pyrimidine-2,4-diamine

C18H26N4O — CID 10335810

IUPAC5-[(4-heptoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCCCCCCCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIInChI=1S/C18H26N4O/c1-2-3-4-5-6-11-23-16-9-7-14(8-10-16)12-15-13-21-18(20)22-17(15)19/h7-10,13H,2-6,11-12H2,1H3,(H4,19,20,21,22)
InChIKeyCIFOWUCVXDSKSU-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.58
Rot. Bonds9

About 5-[(4-heptoxyphenyl)methyl]pyrimidine-2,4-diamine

5-[(4-heptoxyphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 10335810) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is 5-[(4-heptoxyphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(4-heptoxyphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID10335810
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name5-[(4-heptoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCCCCCCCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIInChI=1S/C18H26N4O/c1-2-3-4-5-6-11-23-16-9-7-14(8-10-16)12-15-13-21-18(20)22-17(15)19/h7-10,13H,2-6,11-12H2,1H3,(H4,19,20,21,22)
InChIKeyCIFOWUCVXDSKSU-UHFFFAOYSA-N
XLogP3.58
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-nonoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 71377421
5-[(3-butoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 11403887
5-[(3,5-dimethoxy-4-octoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 5279633
5-[(4-butoxy-3,5-dipropylphenyl)methyl]pyrimidine-2,4-diamine
CID 13112761
5-[5-(4-propylsulfanylphenoxy)pentyl]pyrimidine-2,4-diamine
CID 134124663
5-[(2-decyl-2-methyl-1,3-benzodioxol-5-yl)methyl]pyrimidine-2,4-diamine
CID 540791
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
(4-decoxyphenyl)methanamine
CID 55187501
1,4-dipentoxybenzene
CID 18314717
5-[[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine
CID 71650296
1-hexoxy-4-pentylbenzene
CID 54277450

Frequently Asked Questions

What is the IUPAC name of 5-[(4-heptoxyphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(4-heptoxyphenyl)methyl]pyrimidine-2,4-diamine (CID 10335810) is 5-[(4-heptoxyphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(4-heptoxyphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(4-heptoxyphenyl)methyl]pyrimidine-2,4-diamine is CCCCCCCOc1ccc(Cc2cnc(N)nc2N)cc1.
What is the InChIKey of 5-[(4-heptoxyphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is CIFOWUCVXDSKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O/c1-2-3-4-5-6-11-23-16-9-7-14(8-10-16)12-15-13-21-18(20)22-17(15)19/h7-10,13H,2-6,11-12H2,1H3,(H4,19,20,21,22).
What are the key properties of 5-[(4-heptoxyphenyl)methyl]pyrimidine-2,4-diamine?
5-[(4-heptoxyphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 314.43 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-heptoxyphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 10335810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).