6-amino-3-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-piperidin-1-yl-1-propylpyrimidine-2,4-dione

C23H31N9O2 — CID 154747537

IUPAC6-amino-3-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-piperidin-1-yl-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(N)c(N2CCCCC2)c(=O)n(Cc2nc(N)nc(Nc3ccc(C)cc3)n2)c1=O
InChIInChI=1S/C23H31N9O2/c1-3-11-31-19(24)18(30-12-5-4-6-13-30)20(33)32(23(31)34)14-17-27-21(25)29-22(28-17)26-16-9-7-15(2)8-10-16/h7-10H,3-6,11-14,24H2,1-2H3,(H3,25,26,27,28,29)
InChIKeyKYVLKRANRHOYKG-UHFFFAOYSA-N
MW465.56 g/mol
LogP1.86
Rot. Bonds7

About 6-amino-3-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-piperidin-1-yl-1-propylpyrimidine-2,4-dione

6-amino-3-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-piperidin-1-yl-1-propylpyrimidine-2,4-dione (PubChem CID 154747537) has the molecular formula C23H31N9O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 6-amino-3-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-piperidin-1-yl-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-3-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-piperidin-1-yl-1-propylpyrimidine-2,4-dione
PubChem CID154747537
Molecular FormulaC23H31N9O2
Molecular Weight465.56 g/mol
Exact Mass465.26
IUPAC Name6-amino-3-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-piperidin-1-yl-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(N)c(N2CCCCC2)c(=O)n(Cc2nc(N)nc(Nc3ccc(C)cc3)n2)c1=O
InChIInChI=1S/C23H31N9O2/c1-3-11-31-19(24)18(30-12-5-4-6-13-30)20(33)32(23(31)34)14-17-27-21(25)29-22(28-17)26-16-9-7-15(2)8-10-16/h7-10H,3-6,11-14,24H2,1-2H3,(H3,25,26,27,28,29)
InChIKeyKYVLKRANRHOYKG-UHFFFAOYSA-N
XLogP1.86
TPSA149.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-piperidin-1-yl-1-propylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-3-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-piperidin-1-yl-1-propylpyrimidine-2,4-dione (CID 154747537) is 6-amino-3-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-piperidin-1-yl-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-3-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-piperidin-1-yl-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-3-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-piperidin-1-yl-1-propylpyrimidine-2,4-dione is CCCn1c(N)c(N2CCCCC2)c(=O)n(Cc2nc(N)nc(Nc3ccc(C)cc3)n2)c1=O.
What is the InChIKey of 6-amino-3-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-piperidin-1-yl-1-propylpyrimidine-2,4-dione?
The InChIKey is KYVLKRANRHOYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N9O2/c1-3-11-31-19(24)18(30-12-5-4-6-13-30)20(33)32(23(31)34)14-17-27-21(25)29-22(28-17)26-16-9-7-15(2)8-10-16/h7-10H,3-6,11-14,24H2,1-2H3,(H3,25,26,27,28,29).
What are the key properties of 6-amino-3-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-piperidin-1-yl-1-propylpyrimidine-2,4-dione?
6-amino-3-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-piperidin-1-yl-1-propylpyrimidine-2,4-dione has a molecular weight of 465.56 g/mol, XLogP of 1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-piperidin-1-yl-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 154747537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).