2,4-bis(2-hydroxyethylamino)-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidine-5-carbonitrile

C20H27N7O3 — CID 18753222

IUPAC2,4-bis(2-hydroxyethylamino)-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidine-5-carbonitrile
SMILESCOc1ccccc1N1CCN(c2nc(NCCO)nc(NCCO)c2C#N)CC1
InChIInChI=1S/C20H27N7O3/c1-30-17-5-3-2-4-16(17)26-8-10-27(11-9-26)19-15(14-21)18(22-6-12-28)24-20(25-19)23-7-13-29/h2-5,28-29H,6-13H2,1H3,(H2,22,23,24,25)
InChIKeyRSTZFRZYPNPTKU-UHFFFAOYSA-N
MW413.48 g/mol
LogP0.49
Rot. Bonds9

About 2,4-bis(2-hydroxyethylamino)-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidine-5-carbonitrile

2,4-bis(2-hydroxyethylamino)-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 18753222) has the molecular formula C20H27N7O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2,4-bis(2-hydroxyethylamino)-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-bis(2-hydroxyethylamino)-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidine-5-carbonitrile
PubChem CID18753222
Molecular FormulaC20H27N7O3
Molecular Weight413.48 g/mol
Exact Mass413.22
IUPAC Name2,4-bis(2-hydroxyethylamino)-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidine-5-carbonitrile
SMILESCOc1ccccc1N1CCN(c2nc(NCCO)nc(NCCO)c2C#N)CC1
InChIInChI=1S/C20H27N7O3/c1-30-17-5-3-2-4-16(17)26-8-10-27(11-9-26)19-15(14-21)18(22-6-12-28)24-20(25-19)23-7-13-29/h2-5,28-29H,6-13H2,1H3,(H2,22,23,24,25)
InChIKeyRSTZFRZYPNPTKU-UHFFFAOYSA-N
XLogP0.49
TPSA129.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[[1-(2-methoxyphenyl)piperidin-4-yl]amino]ethanol
CID 166899340
2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]methylamino]pyridine-4-carbonitrile
CID 56744991
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol;dihydrochloride
CID 71671571
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-(3-phenylpropylamino)-1,3,5-triazin-2-yl]hydroxylamine
CID 134108275
(2R)-N-butyl-2-cyano-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]acetamide
CID 41031489
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyridin-2-amine
CID 10018417
4-(4-chlorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylbenzonitrile
CID 10971796
4-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile
CID 109029510
2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidine-4-carbonitrile
CID 163343712
ethyl 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-4,6-dimethylpyrimidine-5-carboxylate
CID 10347539
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
CID 30633436
CID 19104384
CID 19104384

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2-hydroxyethylamino)-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-bis(2-hydroxyethylamino)-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidine-5-carbonitrile (CID 18753222) is 2,4-bis(2-hydroxyethylamino)-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-bis(2-hydroxyethylamino)-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-bis(2-hydroxyethylamino)-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidine-5-carbonitrile is COc1ccccc1N1CCN(c2nc(NCCO)nc(NCCO)c2C#N)CC1.
What is the InChIKey of 2,4-bis(2-hydroxyethylamino)-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is RSTZFRZYPNPTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O3/c1-30-17-5-3-2-4-16(17)26-8-10-27(11-9-26)19-15(14-21)18(22-6-12-28)24-20(25-19)23-7-13-29/h2-5,28-29H,6-13H2,1H3,(H2,22,23,24,25).
What are the key properties of 2,4-bis(2-hydroxyethylamino)-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidine-5-carbonitrile?
2,4-bis(2-hydroxyethylamino)-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 413.48 g/mol, XLogP of 0.49, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2-hydroxyethylamino)-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 18753222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).