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

C22H29N9O2 — CID 25483024

IUPAC6-amino-3-[(4-amino-6-anilino-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(Nc3ccccc3)n2)c1=O
InChIInChI=1S/C22H29N9O2/c1-2-11-30-18(23)17(29-12-7-4-8-13-29)19(32)31(22(30)33)14-16-26-20(24)28-21(27-16)25-15-9-5-3-6-10-15/h3,5-6,9-10H,2,4,7-8,11-14,23H2,1H3,(H3,24,25,26,27,28)
InChIKeyDDNXRYCZUMKOSK-UHFFFAOYSA-N
MW451.54 g/mol
LogP1.55
Rot. Bonds7

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

6-amino-3-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl]-5-piperidin-1-yl-1-propylpyrimidine-2,4-dione (PubChem CID 25483024) has the molecular formula C22H29N9O2 and a molecular weight of 451.54 g/mol. Its IUPAC name is 6-amino-3-[(4-amino-6-anilino-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-anilino-1,3,5-triazin-2-yl)methyl]-5-piperidin-1-yl-1-propylpyrimidine-2,4-dione
PubChem CID25483024
Molecular FormulaC22H29N9O2
Molecular Weight451.54 g/mol
Exact Mass451.24
IUPAC Name6-amino-3-[(4-amino-6-anilino-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(Nc3ccccc3)n2)c1=O
InChIInChI=1S/C22H29N9O2/c1-2-11-30-18(23)17(29-12-7-4-8-13-29)19(32)31(22(30)33)14-16-26-20(24)28-21(27-16)25-15-9-5-3-6-10-15/h3,5-6,9-10H,2,4,7-8,11-14,23H2,1H3,(H3,24,25,26,27,28)
InChIKeyDDNXRYCZUMKOSK-UHFFFAOYSA-N
XLogP1.55
TPSA149.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 51.55
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-anilino-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-anilino-1,3,5-triazin-2-yl)methyl]-5-piperidin-1-yl-1-propylpyrimidine-2,4-dione (CID 25483024) is 6-amino-3-[(4-amino-6-anilino-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-anilino-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-anilino-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(Nc3ccccc3)n2)c1=O.
What is the InChIKey of 6-amino-3-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl]-5-piperidin-1-yl-1-propylpyrimidine-2,4-dione?
The InChIKey is DDNXRYCZUMKOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N9O2/c1-2-11-30-18(23)17(29-12-7-4-8-13-29)19(32)31(22(30)33)14-16-26-20(24)28-21(27-16)25-15-9-5-3-6-10-15/h3,5-6,9-10H,2,4,7-8,11-14,23H2,1H3,(H3,24,25,26,27,28).
What are the key properties of 6-amino-3-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl]-5-piperidin-1-yl-1-propylpyrimidine-2,4-dione?
6-amino-3-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl]-5-piperidin-1-yl-1-propylpyrimidine-2,4-dione has a molecular weight of 451.54 g/mol, XLogP of 1.55, 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-anilino-1,3,5-triazin-2-yl)methyl]-5-piperidin-1-yl-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 25483024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).