1-(diaminomethylidene)-3-[[3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea

C19H26N8O2 — CID 118132405

IUPAC1-(diaminomethylidene)-3-[[3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
SMILESNC(N)=NC(=O)NCc1cccc(-c2cnc(N3CCN(CCO)CC3)nc2)c1
InChIInChI=1S/C19H26N8O2/c20-17(21)25-19(29)24-11-14-2-1-3-15(10-14)16-12-22-18(23-13-16)27-6-4-26(5-7-27)8-9-28/h1-3,10,12-13,28H,4-9,11H2,(H5,20,21,24,25,29)
InChIKeyPPNYSFHMEUVLBX-UHFFFAOYSA-N
MW398.47 g/mol
LogP-0.26
Rot. Bonds6

About 1-(diaminomethylidene)-3-[[3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea

1-(diaminomethylidene)-3-[[3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea (PubChem CID 118132405) has the molecular formula C19H26N8O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-[[3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-[[3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
PubChem CID118132405
Molecular FormulaC19H26N8O2
Molecular Weight398.47 g/mol
Exact Mass398.22
IUPAC Name1-(diaminomethylidene)-3-[[3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
SMILESNC(N)=NC(=O)NCc1cccc(-c2cnc(N3CCN(CCO)CC3)nc2)c1
InChIInChI=1S/C19H26N8O2/c20-17(21)25-19(29)24-11-14-2-1-3-15(10-14)16-12-22-18(23-13-16)27-6-4-26(5-7-27)8-9-28/h1-3,10,12-13,28H,4-9,11H2,(H5,20,21,24,25,29)
InChIKeyPPNYSFHMEUVLBX-UHFFFAOYSA-N
XLogP-0.26
TPSA145.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazine-1-carboxamide
CID 118132495
1-(diaminomethylidene)-3-[[3-[2-[3-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
CID 118132404
1-(diaminomethylidene)-3-[[3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidin-5-yl]phenyl]methyl]urea
CID 118132417
methyl 3-chloro-4-[4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoate
CID 86686265
1-(diaminomethylidene)-3-[[3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
CID 118132407
1-(diaminomethylidene)-3-[[3-[2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
CID 118132413
1-(diaminomethylidene)-3-[[3-[2-[[(1R,2R)-2-morpholin-4-ylcyclohexyl]amino]pyrimidin-5-yl]phenyl]methyl]urea
CID 118132550
ethyl 4-[4-[[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]benzoate
CID 118132400
[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 66548687
(2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 86686257
1-(diaminomethylidene)-3-[[3-(pyridin-2-ylmethyl)phenyl]methyl]urea
CID 57238666
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111875956

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-3-[[3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea?
The IUPAC name of 1-(diaminomethylidene)-3-[[3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea (CID 118132405) is 1-(diaminomethylidene)-3-[[3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-(diaminomethylidene)-3-[[3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea?
The canonical SMILES for 1-(diaminomethylidene)-3-[[3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea is NC(N)=NC(=O)NCc1cccc(-c2cnc(N3CCN(CCO)CC3)nc2)c1.
What is the InChIKey of 1-(diaminomethylidene)-3-[[3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea?
The InChIKey is PPNYSFHMEUVLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8O2/c20-17(21)25-19(29)24-11-14-2-1-3-15(10-14)16-12-22-18(23-13-16)27-6-4-26(5-7-27)8-9-28/h1-3,10,12-13,28H,4-9,11H2,(H5,20,21,24,25,29).
What are the key properties of 1-(diaminomethylidene)-3-[[3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea?
1-(diaminomethylidene)-3-[[3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea has a molecular weight of 398.47 g/mol, XLogP of -0.26, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-3-[[3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea is sourced from PubChem (CID 118132405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).