1-(diaminomethylidene)-3-[[3-[2-[[(1R,2R)-2-morpholin-4-ylcyclohexyl]amino]pyrimidin-5-yl]phenyl]methyl]urea

C23H32N8O2 — CID 118132550

IUPAC1-(diaminomethylidene)-3-[[3-[2-[[(1R,2R)-2-morpholin-4-ylcyclohexyl]amino]pyrimidin-5-yl]phenyl]methyl]urea
SMILESNC(N)=NC(=O)NCc1cccc(-c2cnc(N[C@@H]3CCCC[C@H]3N3CCOCC3)nc2)c1
InChIInChI=1S/C23H32N8O2/c24-21(25)30-23(32)28-13-16-4-3-5-17(12-16)18-14-26-22(27-15-18)29-19-6-1-2-7-20(19)31-8-10-33-11-9-31/h3-5,12,14-15,19-20H,1-2,6-11,13H2,(H,26,27,29)(H5,24,25,28,30,32)/t19-,20-/m1/s1
InChIKeyHMRVLEXLNWEXBW-WOJBJXKFSA-N
MW452.56 g/mol
LogP1.68
Rot. Bonds6

About 1-(diaminomethylidene)-3-[[3-[2-[[(1R,2R)-2-morpholin-4-ylcyclohexyl]amino]pyrimidin-5-yl]phenyl]methyl]urea

1-(diaminomethylidene)-3-[[3-[2-[[(1R,2R)-2-morpholin-4-ylcyclohexyl]amino]pyrimidin-5-yl]phenyl]methyl]urea (PubChem CID 118132550) has the molecular formula C23H32N8O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-[[3-[2-[[(1R,2R)-2-morpholin-4-ylcyclohexyl]amino]pyrimidin-5-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-[[3-[2-[[(1R,2R)-2-morpholin-4-ylcyclohexyl]amino]pyrimidin-5-yl]phenyl]methyl]urea
PubChem CID118132550
Molecular FormulaC23H32N8O2
Molecular Weight452.56 g/mol
Exact Mass452.26
IUPAC Name1-(diaminomethylidene)-3-[[3-[2-[[(1R,2R)-2-morpholin-4-ylcyclohexyl]amino]pyrimidin-5-yl]phenyl]methyl]urea
SMILESNC(N)=NC(=O)NCc1cccc(-c2cnc(N[C@@H]3CCCC[C@H]3N3CCOCC3)nc2)c1
InChIInChI=1S/C23H32N8O2/c24-21(25)30-23(32)28-13-16-4-3-5-17(12-16)18-14-26-22(27-15-18)29-19-6-1-2-7-20(19)31-8-10-33-11-9-31/h3-5,12,14-15,19-20H,1-2,6-11,13H2,(H,26,27,29)(H5,24,25,28,30,32)/t19-,20-/m1/s1
InChIKeyHMRVLEXLNWEXBW-WOJBJXKFSA-N
XLogP1.68
TPSA143.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 51.68
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

ethyl 4-[4-[[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]benzoate
CID 118132400
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-[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
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-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
CID 118132413
[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 66548687
N-[[3-[(morpholine-4-carbonylamino)methyl]phenyl]methyl]morpholine-4-carboxamide
CID 118585548
2-[3-(2-aminopyrimidin-5-yl)phenyl]-N-[(2-morpholin-4-ylphenyl)methyl]acetamide
CID 71070899
5-[3-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]phenyl]-3-oxopentanimidamide
CID 153085217

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-3-[[3-[2-[[(1R,2R)-2-morpholin-4-ylcyclohexyl]amino]pyrimidin-5-yl]phenyl]methyl]urea?
The IUPAC name of 1-(diaminomethylidene)-3-[[3-[2-[[(1R,2R)-2-morpholin-4-ylcyclohexyl]amino]pyrimidin-5-yl]phenyl]methyl]urea (CID 118132550) is 1-(diaminomethylidene)-3-[[3-[2-[[(1R,2R)-2-morpholin-4-ylcyclohexyl]amino]pyrimidin-5-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-(diaminomethylidene)-3-[[3-[2-[[(1R,2R)-2-morpholin-4-ylcyclohexyl]amino]pyrimidin-5-yl]phenyl]methyl]urea?
The canonical SMILES for 1-(diaminomethylidene)-3-[[3-[2-[[(1R,2R)-2-morpholin-4-ylcyclohexyl]amino]pyrimidin-5-yl]phenyl]methyl]urea is NC(N)=NC(=O)NCc1cccc(-c2cnc(N[C@@H]3CCCC[C@H]3N3CCOCC3)nc2)c1.
What is the InChIKey of 1-(diaminomethylidene)-3-[[3-[2-[[(1R,2R)-2-morpholin-4-ylcyclohexyl]amino]pyrimidin-5-yl]phenyl]methyl]urea?
The InChIKey is HMRVLEXLNWEXBW-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H32N8O2/c24-21(25)30-23(32)28-13-16-4-3-5-17(12-16)18-14-26-22(27-15-18)29-19-6-1-2-7-20(19)31-8-10-33-11-9-31/h3-5,12,14-15,19-20H,1-2,6-11,13H2,(H,26,27,29)(H5,24,25,28,30,32)/t19-,20-/m1/s1.
What are the key properties of 1-(diaminomethylidene)-3-[[3-[2-[[(1R,2R)-2-morpholin-4-ylcyclohexyl]amino]pyrimidin-5-yl]phenyl]methyl]urea?
1-(diaminomethylidene)-3-[[3-[2-[[(1R,2R)-2-morpholin-4-ylcyclohexyl]amino]pyrimidin-5-yl]phenyl]methyl]urea has a molecular weight of 452.56 g/mol, XLogP of 1.68, 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-[[(1R,2R)-2-morpholin-4-ylcyclohexyl]amino]pyrimidin-5-yl]phenyl]methyl]urea is sourced from PubChem (CID 118132550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).