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

C24H26N8O3 — CID 118132413

IUPAC1-(diaminomethylidene)-3-[[3-[2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
SMILESCOc1cccc(N2CCN(c3ncc(-c4cccc(CNC(=O)N=C(N)N)c4)cn3)CC2=O)c1
InChIInChI=1S/C24H26N8O3/c1-35-20-7-3-6-19(11-20)32-9-8-31(15-21(32)33)23-27-13-18(14-28-23)17-5-2-4-16(10-17)12-29-24(34)30-22(25)26/h2-7,10-11,13-14H,8-9,12,15H2,1H3,(H5,25,26,29,30,34)
InChIKeyNBUFNYUDIKDRRQ-UHFFFAOYSA-N
MW474.53 g/mol
LogP1.49
Rot. Bonds6

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

1-(diaminomethylidene)-3-[[3-[2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea (PubChem CID 118132413) has the molecular formula C24H26N8O3 and a molecular weight of 474.53 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-[[3-[2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-[[3-[2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
PubChem CID118132413
Molecular FormulaC24H26N8O3
Molecular Weight474.53 g/mol
Exact Mass474.21
IUPAC Name1-(diaminomethylidene)-3-[[3-[2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
SMILESCOc1cccc(N2CCN(c3ncc(-c4cccc(CNC(=O)N=C(N)N)c4)cn3)CC2=O)c1
InChIInChI=1S/C24H26N8O3/c1-35-20-7-3-6-19(11-20)32-9-8-31(15-21(32)33)23-27-13-18(14-28-23)17-5-2-4-16(10-17)12-29-24(34)30-22(25)26/h2-7,10-11,13-14H,8-9,12,15H2,1H3,(H5,25,26,29,30,34)
InChIKeyNBUFNYUDIKDRRQ-UHFFFAOYSA-N
XLogP1.49
TPSA152.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 51.49
H-Bond Donors ≤ 53
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-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidin-5-yl]phenyl]methyl]urea
CID 118132417
1-(diaminomethylidene)-3-[[3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
CID 118132407
1-(diaminomethylidene)-3-[[3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
CID 118132405
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-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
CID 118132404
ethyl 4-[4-[[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]benzoate
CID 118132400
N-[(3-methoxyphenyl)methyl]-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 53107209
(3S)-N-[(3-methoxyphenyl)methyl]-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085955
N-[(3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434491
4-(6-aminopyridine-3-carbonyl)-1-(3-methoxyphenyl)piperazin-2-one
CID 70717844
N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46487067

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-3-[[3-[2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea?
The IUPAC name of 1-(diaminomethylidene)-3-[[3-[2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea (CID 118132413) is 1-(diaminomethylidene)-3-[[3-[2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-(diaminomethylidene)-3-[[3-[2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea?
The canonical SMILES for 1-(diaminomethylidene)-3-[[3-[2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea is COc1cccc(N2CCN(c3ncc(-c4cccc(CNC(=O)N=C(N)N)c4)cn3)CC2=O)c1.
What is the InChIKey of 1-(diaminomethylidene)-3-[[3-[2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea?
The InChIKey is NBUFNYUDIKDRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O3/c1-35-20-7-3-6-19(11-20)32-9-8-31(15-21(32)33)23-27-13-18(14-28-23)17-5-2-4-16(10-17)12-29-24(34)30-22(25)26/h2-7,10-11,13-14H,8-9,12,15H2,1H3,(H5,25,26,29,30,34).
What are the key properties of 1-(diaminomethylidene)-3-[[3-[2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea?
1-(diaminomethylidene)-3-[[3-[2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea has a molecular weight of 474.53 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-3-[[3-[2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea is sourced from PubChem (CID 118132413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).