6-amino-1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]-3-methylpyrimidine-2,4-dione

C31H35N5O3 — CID 10256309

IUPAC6-amino-1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]-3-methylpyrimidine-2,4-dione
SMILESCn1c(=O)cc(N)n(-c2ccc(OCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)c1=O
InChIInChI=1S/C31H35N5O3/c1-33-29(37)23-28(32)36(31(33)38)26-13-15-27(16-14-26)39-22-8-17-34-18-20-35(21-19-34)30(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-7,9-16,23,30H,8,17-22,32H2,1H3
InChIKeyDQGZMFSUONRPKE-UHFFFAOYSA-N
MW525.65 g/mol
LogP3.29
Rot. Bonds9

About 6-amino-1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]-3-methylpyrimidine-2,4-dione

6-amino-1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]-3-methylpyrimidine-2,4-dione (PubChem CID 10256309) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is 6-amino-1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]-3-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]-3-methylpyrimidine-2,4-dione
PubChem CID10256309
Molecular FormulaC31H35N5O3
Molecular Weight525.65 g/mol
Exact Mass525.27
IUPAC Name6-amino-1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]-3-methylpyrimidine-2,4-dione
SMILESCn1c(=O)cc(N)n(-c2ccc(OCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)c1=O
InChIInChI=1S/C31H35N5O3/c1-33-29(37)23-28(32)36(31(33)38)26-13-15-27(16-14-26)39-22-8-17-34-18-20-35(21-19-34)30(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-7,9-16,23,30H,8,17-22,32H2,1H3
InChIKeyDQGZMFSUONRPKE-UHFFFAOYSA-N
XLogP3.29
TPSA85.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-benzhydryl-4-[3-(4-bromophenoxy)propyl]piperazine
CID 70449533
2-(6-amino-3-methyl-2,4-dioxopyrimidin-1-yl)-5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]benzamide
CID 10482373
2-(4-benzhydrylpiperazin-1-yl)ethyl acetate
CID 57189910
1-benzhydryl-4-butylpiperazine
CID 13416419
1-benzhydryl-4-(3-chloropropyl)piperazine
CID 10936372
2-methylsulfanyl-3-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-one
CID 3088779
[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]methanol
CID 23381012
1-benzhydryl-4-octylpiperazine
CID 12006583
1-[4-[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propoxy]phenyl]butyl]-1-hydroxyurea
CID 23381045
4-(4-benzhydrylpiperazin-1-yl)butan-2-amine
CID 71433044
1-(3-phenoxypropyl)-4-phenylpiperazine;hydrochloride
CID 53329616
1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-methyl-7H-purine-2,6-dione;dihydrochloride
CID 67538552

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]-3-methylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]-3-methylpyrimidine-2,4-dione (CID 10256309) is 6-amino-1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]-3-methylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]-3-methylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]-3-methylpyrimidine-2,4-dione is Cn1c(=O)cc(N)n(-c2ccc(OCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)c1=O.
What is the InChIKey of 6-amino-1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]-3-methylpyrimidine-2,4-dione?
The InChIKey is DQGZMFSUONRPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-33-29(37)23-28(32)36(31(33)38)26-13-15-27(16-14-26)39-22-8-17-34-18-20-35(21-19-34)30(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-7,9-16,23,30H,8,17-22,32H2,1H3.
What are the key properties of 6-amino-1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]-3-methylpyrimidine-2,4-dione?
6-amino-1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]-3-methylpyrimidine-2,4-dione has a molecular weight of 525.65 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-[4-[3-(4-benzhydrylpiperazin-1-yl)propoxy]phenyl]-3-methylpyrimidine-2,4-dione is sourced from PubChem (CID 10256309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).