3-[3-(dimethylamino)-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methyl-1-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

C24H34N8O3 — CID 142926914

IUPAC3-[3-(dimethylamino)-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methyl-1-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCC(C)n1nc(-c2ccc(OCCN3CCN(C)CC3)c(N(C)C)c2)nc2c(=O)n(C)c(=O)nc1-2
InChIInChI=1S/C24H34N8O3/c1-16(2)32-22-20(23(33)30(6)24(34)26-22)25-21(27-32)17-7-8-19(18(15-17)28(3)4)35-14-13-31-11-9-29(5)10-12-31/h7-8,15-16H,9-14H2,1-6H3
InChIKeyGVLHSANKRYZLIP-UHFFFAOYSA-N
MW482.59 g/mol
LogP0.78
Rot. Bonds7

About 3-[3-(dimethylamino)-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methyl-1-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

3-[3-(dimethylamino)-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methyl-1-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 142926914) has the molecular formula C24H34N8O3 and a molecular weight of 482.59 g/mol. Its IUPAC name is 3-[3-(dimethylamino)-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methyl-1-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name3-[3-(dimethylamino)-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methyl-1-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID142926914
Molecular FormulaC24H34N8O3
Molecular Weight482.59 g/mol
Exact Mass482.28
IUPAC Name3-[3-(dimethylamino)-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methyl-1-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCC(C)n1nc(-c2ccc(OCCN3CCN(C)CC3)c(N(C)C)c2)nc2c(=O)n(C)c(=O)nc1-2
InChIInChI=1S/C24H34N8O3/c1-16(2)32-22-20(23(33)30(6)24(34)26-22)25-21(27-32)17-7-8-19(18(15-17)28(3)4)35-14-13-31-11-9-29(5)10-12-31/h7-8,15-16H,9-14H2,1-6H3
InChIKeyGVLHSANKRYZLIP-UHFFFAOYSA-N
XLogP0.78
TPSA101.62 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

3-[4-[2-(Diethylamino)ethoxy]phenyl]-6-methyl-1-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 72375320
3-(4-Methoxyphenyl)-6-methyl-1-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 73350957
6-ethyl-3-(2-(6-methyl-2H-benzo[b][1,4]oxazin-4(3H)-yl)-2-oxoethyl)-2-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
CID 52906199
6-benzyl-2-methyl-3-(2-(6-methyl-2H-benzo[b][1,4]oxazin-4(3H)-yl)-2-oxoethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
CID 49663623
3-[4-[2-(3-Aminopyrrolidin-1-yl)ethoxy]phenyl]-1-(3-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 67307753
1-[(4-Fluorophenyl)methyl]-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 67308768
7-Methyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 50926988
2-[1-[4-[2-[4-(Aminomethyl)phenoxy]acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-4a,8a-dihydroquinazolin-4-one
CID 58919566
6-Methyl-3-[4-(2-morpholin-4-ylethoxy)phenyl]-1-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 60043445
1,6-Dimethyl-3-(4-(2-morpholinoethoxy)phenyl)pyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione
CID 60043468
1-(2-Hydroxyethyl)-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 67307480
3-[4-[2-[4-(Dimethylamino)piperidin-1-yl]ethoxy]phenyl]-6-methyl-1-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 67307901

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methyl-1-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 3-[3-(dimethylamino)-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methyl-1-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 142926914) is 3-[3-(dimethylamino)-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methyl-1-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 3-[3-(dimethylamino)-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methyl-1-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 3-[3-(dimethylamino)-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methyl-1-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is CC(C)n1nc(-c2ccc(OCCN3CCN(C)CC3)c(N(C)C)c2)nc2c(=O)n(C)c(=O)nc1-2.
What is the InChIKey of 3-[3-(dimethylamino)-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methyl-1-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is GVLHSANKRYZLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N8O3/c1-16(2)32-22-20(23(33)30(6)24(34)26-22)25-21(27-32)17-7-8-19(18(15-17)28(3)4)35-14-13-31-11-9-29(5)10-12-31/h7-8,15-16H,9-14H2,1-6H3.
What are the key properties of 3-[3-(dimethylamino)-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methyl-1-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
3-[3-(dimethylamino)-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methyl-1-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 482.59 g/mol, XLogP of 0.78, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methyl-1-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 142926914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).