4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazine-1-carboxamide

C18H23N9O2 — CID 118132495

IUPAC4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazine-1-carboxamide
SMILESNC(=O)N1CCN(c2ncc(-c3cccc(CNC(=O)N=C(N)N)c3)cn2)CC1
InChIInChI=1S/C18H23N9O2/c19-15(20)25-18(29)24-9-12-2-1-3-13(8-12)14-10-22-17(23-11-14)27-6-4-26(5-7-27)16(21)28/h1-3,8,10-11H,4-7,9H2,(H2,21,28)(H5,19,20,24,25,29)
InChIKeyLIVXAYBPFFLWKT-UHFFFAOYSA-N
MW397.44 g/mol
LogP-0.17
Rot. Bonds4

About 4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazine-1-carboxamide

4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazine-1-carboxamide (PubChem CID 118132495) has the molecular formula C18H23N9O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazine-1-carboxamide
PubChem CID118132495
Molecular FormulaC18H23N9O2
Molecular Weight397.44 g/mol
Exact Mass397.20
IUPAC Name4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazine-1-carboxamide
SMILESNC(=O)N1CCN(c2ncc(-c3cccc(CNC(=O)N=C(N)N)c3)cn2)CC1
InChIInChI=1S/C18H23N9O2/c19-15(20)25-18(29)24-9-12-2-1-3-13(8-12)14-10-22-17(23-11-14)27-6-4-26(5-7-27)16(21)28/h1-3,8,10-11H,4-7,9H2,(H2,21,28)(H5,19,20,24,25,29)
InChIKeyLIVXAYBPFFLWKT-UHFFFAOYSA-N
XLogP-0.17
TPSA168.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 5-0.17
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-[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
1-(diaminomethylidene)-3-[[3-[2-[3-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
CID 118132404
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
(2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 86686257
[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 66548687
2-(4-acetylpiperazin-1-yl)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109254741
1-(diaminomethylidene)-3-[[3-(pyridin-2-ylmethyl)phenyl]methyl]urea
CID 57238666

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazine-1-carboxamide?
The IUPAC name of 4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazine-1-carboxamide (CID 118132495) is 4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazine-1-carboxamide is NC(=O)N1CCN(c2ncc(-c3cccc(CNC(=O)N=C(N)N)c3)cn2)CC1.
What is the InChIKey of 4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazine-1-carboxamide?
The InChIKey is LIVXAYBPFFLWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N9O2/c19-15(20)25-18(29)24-9-12-2-1-3-13(8-12)14-10-22-17(23-11-14)27-6-4-26(5-7-27)16(21)28/h1-3,8,10-11H,4-7,9H2,(H2,21,28)(H5,19,20,24,25,29).
What are the key properties of 4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazine-1-carboxamide?
4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazine-1-carboxamide has a molecular weight of 397.44 g/mol, XLogP of -0.17, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 118132495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).