2-amino-4-(3-butoxyphenyl)-N,N-diethyl-6-methylpyrimidine-5-carboxamide

C20H28N4O2 — CID 54853822

IUPAC2-amino-4-(3-butoxyphenyl)-N,N-diethyl-6-methylpyrimidine-5-carboxamide
SMILESCCCCOc1cccc(-c2nc(N)nc(C)c2C(=O)N(CC)CC)c1
InChIInChI=1S/C20H28N4O2/c1-5-8-12-26-16-11-9-10-15(13-16)18-17(14(4)22-20(21)23-18)19(25)24(6-2)7-3/h9-11,13H,5-8,12H2,1-4H3,(H2,21,22,23)
InChIKeyRJJHCKVEZZHZPD-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.70
Rot. Bonds8

About 2-amino-4-(3-butoxyphenyl)-N,N-diethyl-6-methylpyrimidine-5-carboxamide

2-amino-4-(3-butoxyphenyl)-N,N-diethyl-6-methylpyrimidine-5-carboxamide (PubChem CID 54853822) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-amino-4-(3-butoxyphenyl)-N,N-diethyl-6-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-amino-4-(3-butoxyphenyl)-N,N-diethyl-6-methylpyrimidine-5-carboxamide
PubChem CID54853822
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name2-amino-4-(3-butoxyphenyl)-N,N-diethyl-6-methylpyrimidine-5-carboxamide
SMILESCCCCOc1cccc(-c2nc(N)nc(C)c2C(=O)N(CC)CC)c1
InChIInChI=1S/C20H28N4O2/c1-5-8-12-26-16-11-9-10-15(13-16)18-17(14(4)22-20(21)23-18)19(25)24(6-2)7-3/h9-11,13H,5-8,12H2,1-4H3,(H2,21,22,23)
InChIKeyRJJHCKVEZZHZPD-UHFFFAOYSA-N
XLogP3.70
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-amino-4-(3-butoxyphenyl)-N,N-diethyl-6-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-amino-4-(3-butoxyphenyl)-N,N-diethyl-6-methylpyrimidine-5-carboxamide (CID 54853822) is 2-amino-4-(3-butoxyphenyl)-N,N-diethyl-6-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-amino-4-(3-butoxyphenyl)-N,N-diethyl-6-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-amino-4-(3-butoxyphenyl)-N,N-diethyl-6-methylpyrimidine-5-carboxamide is CCCCOc1cccc(-c2nc(N)nc(C)c2C(=O)N(CC)CC)c1.
What is the InChIKey of 2-amino-4-(3-butoxyphenyl)-N,N-diethyl-6-methylpyrimidine-5-carboxamide?
The InChIKey is RJJHCKVEZZHZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-5-8-12-26-16-11-9-10-15(13-16)18-17(14(4)22-20(21)23-18)19(25)24(6-2)7-3/h9-11,13H,5-8,12H2,1-4H3,(H2,21,22,23).
What are the key properties of 2-amino-4-(3-butoxyphenyl)-N,N-diethyl-6-methylpyrimidine-5-carboxamide?
2-amino-4-(3-butoxyphenyl)-N,N-diethyl-6-methylpyrimidine-5-carboxamide has a molecular weight of 356.47 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-butoxyphenyl)-N,N-diethyl-6-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 54853822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).