N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]formamide

C22H34N6O3 — CID 145477248

IUPACN-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]formamide
SMILESCCCCOc1nc(N)c(NC)c(N(C=O)CCCOc2ccc(CN(C)C)cc2)n1
InChIInChI=1S/C22H34N6O3/c1-5-6-13-31-22-25-20(23)19(24-2)21(26-22)28(16-29)12-7-14-30-18-10-8-17(9-11-18)15-27(3)4/h8-11,16,24H,5-7,12-15H2,1-4H3,(H2,23,25,26)
InChIKeyGDGJSPHGZZSAHZ-UHFFFAOYSA-N
MW430.55 g/mol
LogP2.77
Rot. Bonds14

About N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]formamide

N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]formamide (PubChem CID 145477248) has the molecular formula C22H34N6O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]formamide.

Molecular Properties

Compound NameN-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]formamide
PubChem CID145477248
Molecular FormulaC22H34N6O3
Molecular Weight430.55 g/mol
Exact Mass430.27
IUPAC NameN-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]formamide
SMILESCCCCOc1nc(N)c(NC)c(N(C=O)CCCOc2ccc(CN(C)C)cc2)n1
InChIInChI=1S/C22H34N6O3/c1-5-6-13-31-22-25-20(23)19(24-2)21(26-22)28(16-29)12-7-14-30-18-10-8-17(9-11-18)15-27(3)4/h8-11,16,24H,5-7,12-15H2,1-4H3,(H2,23,25,26)
InChIKeyGDGJSPHGZZSAHZ-UHFFFAOYSA-N
XLogP2.77
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[(4-propylphenyl)methyl]formamide
CID 178057739
2-[3-[4-[5-[[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-formylamino]pentyl]piperazin-1-yl]phenyl]acetic acid
CID 143428635
N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[[4-[7-(6-aminooxyhexanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]phenyl]methyl]formamide
CID 178057704
N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[6-methyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-yl]phenyl]methyl]-2-oxoacetamide
CID 91502142
methyl 2-[3-[2-[4-[[[6-amino-2-(2-methoxyethoxy)-5-(methylamino)pyrimidin-4-yl]-formylamino]methyl]piperidin-1-yl]ethoxy]phenyl]acetate
CID 143428599
7-bromo-2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155777682
6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
CID 25072723
1-(4-butoxyphenyl)-N-methanidyl-N-methylmethanamine
CID 59280482
2-N-[(4-butoxyphenyl)methyl]-2-N-methyl-1,3,5-triazine-2,4-diamine
CID 625492
1-butoxy-4-[(4-methoxyphenyl)methyl]benzene
CID 145063136
[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-(hydroxymethyl)pyrimidin-5-yl]carbamic acid
CID 174231975
N'-methyl-N'-[(4-propoxyphenyl)methyl]propane-1,3-diamine
CID 113285685

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]formamide?
The IUPAC name of N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]formamide (CID 145477248) is N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]formamide.
What is the SMILES notation for N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]formamide?
The canonical SMILES for N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]formamide is CCCCOc1nc(N)c(NC)c(N(C=O)CCCOc2ccc(CN(C)C)cc2)n1.
What is the InChIKey of N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]formamide?
The InChIKey is GDGJSPHGZZSAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O3/c1-5-6-13-31-22-25-20(23)19(24-2)21(26-22)28(16-29)12-7-14-30-18-10-8-17(9-11-18)15-27(3)4/h8-11,16,24H,5-7,12-15H2,1-4H3,(H2,23,25,26).
What are the key properties of N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]formamide?
N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]formamide has a molecular weight of 430.55 g/mol, XLogP of 2.77, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]formamide is sourced from PubChem (CID 145477248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).