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

C20H27N7O2 — CID 118132404

IUPAC1-(diaminomethylidene)-3-[[3-[2-[3-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
SMILESNC(N)=NC(=O)NCc1cccc(-c2cnc(N3CCCC(CCO)C3)nc2)c1
InChIInChI=1S/C20H27N7O2/c21-18(22)26-20(29)25-10-15-3-1-5-16(9-15)17-11-23-19(24-12-17)27-7-2-4-14(13-27)6-8-28/h1,3,5,9,11-12,14,28H,2,4,6-8,10,13H2,(H5,21,22,25,26,29)
InChIKeyWRQQORMXAPQRNS-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.23
Rot. Bonds6

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

1-(diaminomethylidene)-3-[[3-[2-[3-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea (PubChem CID 118132404) has the molecular formula C20H27N7O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-[[3-[2-[3-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-[[3-[2-[3-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
PubChem CID118132404
Molecular FormulaC20H27N7O2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC Name1-(diaminomethylidene)-3-[[3-[2-[3-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
SMILESNC(N)=NC(=O)NCc1cccc(-c2cnc(N3CCCC(CCO)C3)nc2)c1
InChIInChI=1S/C20H27N7O2/c21-18(22)26-20(29)25-10-15-3-1-5-16(9-15)17-11-23-19(24-12-17)27-7-2-4-14(13-27)6-8-28/h1,3,5,9,11-12,14,28H,2,4,6-8,10,13H2,(H5,21,22,25,26,29)
InChIKeyWRQQORMXAPQRNS-UHFFFAOYSA-N
XLogP1.23
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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
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
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
1-(diaminomethylidene)-3-[[3-[2-[[(1R,2R)-2-morpholin-4-ylcyclohexyl]amino]pyrimidin-5-yl]phenyl]methyl]urea
CID 118132550
[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 66548687
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
1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53107131

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-3-[[3-[2-[3-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea?
The IUPAC name of 1-(diaminomethylidene)-3-[[3-[2-[3-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea (CID 118132404) is 1-(diaminomethylidene)-3-[[3-[2-[3-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-(diaminomethylidene)-3-[[3-[2-[3-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea?
The canonical SMILES for 1-(diaminomethylidene)-3-[[3-[2-[3-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea is NC(N)=NC(=O)NCc1cccc(-c2cnc(N3CCCC(CCO)C3)nc2)c1.
What is the InChIKey of 1-(diaminomethylidene)-3-[[3-[2-[3-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea?
The InChIKey is WRQQORMXAPQRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O2/c21-18(22)26-20(29)25-10-15-3-1-5-16(9-15)17-11-23-19(24-12-17)27-7-2-4-14(13-27)6-8-28/h1,3,5,9,11-12,14,28H,2,4,6-8,10,13H2,(H5,21,22,25,26,29).
What are the key properties of 1-(diaminomethylidene)-3-[[3-[2-[3-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea?
1-(diaminomethylidene)-3-[[3-[2-[3-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea has a molecular weight of 397.48 g/mol, XLogP of 1.23, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-3-[[3-[2-[3-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea is sourced from PubChem (CID 118132404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).