4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-propylpyrimido[5,4-d]pyrimidine-4,8-diamine

C20H26N8 — CID 70691688

IUPAC4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-propylpyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCCCNc1ncnc2c(Nc3ccccc3C)nc(N3CCNCC3)nc12
InChIInChI=1S/C20H26N8/c1-3-8-22-18-17-16(23-13-24-18)19(25-15-7-5-4-6-14(15)2)27-20(26-17)28-11-9-21-10-12-28/h4-7,13,21H,3,8-12H2,1-2H3,(H,22,23,24)(H,25,26,27)
InChIKeyPCZBPVNRRYCYIT-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.70
Rot. Bonds6

About 4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-propylpyrimido[5,4-d]pyrimidine-4,8-diamine

4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-propylpyrimido[5,4-d]pyrimidine-4,8-diamine (PubChem CID 70691688) has the molecular formula C20H26N8 and a molecular weight of 378.48 g/mol. Its IUPAC name is 4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-propylpyrimido[5,4-d]pyrimidine-4,8-diamine.

Molecular Properties

Compound Name4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-propylpyrimido[5,4-d]pyrimidine-4,8-diamine
PubChem CID70691688
Molecular FormulaC20H26N8
Molecular Weight378.48 g/mol
Exact Mass378.23
IUPAC Name4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-propylpyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCCCNc1ncnc2c(Nc3ccccc3C)nc(N3CCNCC3)nc12
InChIInChI=1S/C20H26N8/c1-3-8-22-18-17-16(23-13-24-18)19(25-15-7-5-4-6-14(15)2)27-20(26-17)28-11-9-21-10-12-28/h4-7,13,21H,3,8-12H2,1-2H3,(H,22,23,24)(H,25,26,27)
InChIKeyPCZBPVNRRYCYIT-UHFFFAOYSA-N
XLogP2.70
TPSA90.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-propylpyrimido[5,4-d]pyrimidine-4,8-diamine?
The IUPAC name of 4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-propylpyrimido[5,4-d]pyrimidine-4,8-diamine (CID 70691688) is 4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-propylpyrimido[5,4-d]pyrimidine-4,8-diamine.
What is the SMILES notation for 4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-propylpyrimido[5,4-d]pyrimidine-4,8-diamine?
The canonical SMILES for 4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-propylpyrimido[5,4-d]pyrimidine-4,8-diamine is CCCNc1ncnc2c(Nc3ccccc3C)nc(N3CCNCC3)nc12.
What is the InChIKey of 4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-propylpyrimido[5,4-d]pyrimidine-4,8-diamine?
The InChIKey is PCZBPVNRRYCYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8/c1-3-8-22-18-17-16(23-13-24-18)19(25-15-7-5-4-6-14(15)2)27-20(26-17)28-11-9-21-10-12-28/h4-7,13,21H,3,8-12H2,1-2H3,(H,22,23,24)(H,25,26,27).
What are the key properties of 4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-propylpyrimido[5,4-d]pyrimidine-4,8-diamine?
4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-propylpyrimido[5,4-d]pyrimidine-4,8-diamine has a molecular weight of 378.48 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-propylpyrimido[5,4-d]pyrimidine-4,8-diamine is sourced from PubChem (CID 70691688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).