6-amino-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione

C22H32N4O3 — CID 8908549

IUPAC6-amino-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(N)c(C(=O)CN(C)Cc2ccc(C(C)(C)C)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C22H32N4O3/c1-7-12-26-19(23)18(20(28)25(6)21(26)29)17(27)14-24(5)13-15-8-10-16(11-9-15)22(2,3)4/h8-11H,7,12-14,23H2,1-6H3
InChIKeyOPEGAKIVICMJTC-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.15
Rot. Bonds7

About 6-amino-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione

6-amino-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione (PubChem CID 8908549) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 6-amino-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione
PubChem CID8908549
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name6-amino-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(N)c(C(=O)CN(C)Cc2ccc(C(C)(C)C)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C22H32N4O3/c1-7-12-26-19(23)18(20(28)25(6)21(26)29)17(27)14-24(5)13-15-8-10-16(11-9-15)22(2,3)4/h8-11H,7,12-14,23H2,1-6H3
InChIKeyOPEGAKIVICMJTC-UHFFFAOYSA-N
XLogP2.15
TPSA90.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione (CID 8908549) is 6-amino-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione is CCCn1c(N)c(C(=O)CN(C)Cc2ccc(C(C)(C)C)cc2)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione?
The InChIKey is OPEGAKIVICMJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-7-12-26-19(23)18(20(28)25(6)21(26)29)17(27)14-24(5)13-15-8-10-16(11-9-15)22(2,3)4/h8-11H,7,12-14,23H2,1-6H3.
What are the key properties of 6-amino-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione?
6-amino-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione has a molecular weight of 400.52 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 8908549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).