[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate

C17H19FN6O2 — CID 66548687

IUPAC[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1cccc(-c2cnc(N3CC[C@H](F)C3)nc2)c1
InChIInChI=1S/C17H19FN6O2/c18-14-4-5-24(9-14)16-21-7-13(8-22-16)12-3-1-2-11(6-12)10-26-17(25)23-15(19)20/h1-3,6-8,14H,4-5,9-10H2,(H4,19,20,23,25)/t14-/m0/s1
InChIKeyISROPISOUBPAOS-AWEZNQCLSA-N
MW358.38 g/mol
LogP1.60
Rot. Bonds4

About [3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate

[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 66548687) has the molecular formula C17H19FN6O2 and a molecular weight of 358.38 g/mol. Its IUPAC name is [3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
PubChem CID66548687
Molecular FormulaC17H19FN6O2
Molecular Weight358.38 g/mol
Exact Mass358.16
IUPAC Name[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1cccc(-c2cnc(N3CC[C@H](F)C3)nc2)c1
InChIInChI=1S/C17H19FN6O2/c18-14-4-5-24(9-14)16-21-7-13(8-22-16)12-3-1-2-11(6-12)10-26-17(25)23-15(19)20/h1-3,6-8,14H,4-5,9-10H2,(H4,19,20,23,25)/t14-/m0/s1
InChIKeyISROPISOUBPAOS-AWEZNQCLSA-N
XLogP1.60
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 51.60
H-Bond Donors ≤ 52
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

[2-fluoro-3-[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 118132597
(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-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
CID 118132407
1-(diaminomethylidene)-3-[[3-[2-[3-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
CID 118132404
4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazine-1-carboxamide
CID 118132495
[3-[2,5-difluoro-6-[3-(2-fluoroethoxy)azetidin-1-yl]-3-pyridinyl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 153321005
1-(diaminomethylidene)-3-[[3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
CID 118132405
5-[3-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide
CID 147693887
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
[2-fluoro-3-[2-[3-(1-methylsulfanylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126562077
[2-fluoro-3-[2-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]ethyl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 118132380
methyl 3-chloro-4-[4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoate
CID 86686265

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (CID 66548687) is [3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is NC(N)=NC(=O)OCc1cccc(-c2cnc(N3CC[C@H](F)C3)nc2)c1.
What is the InChIKey of [3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is ISROPISOUBPAOS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19FN6O2/c18-14-4-5-24(9-14)16-21-7-13(8-22-16)12-3-1-2-11(6-12)10-26-17(25)23-15(19)20/h1-3,6-8,14H,4-5,9-10H2,(H4,19,20,23,25)/t14-/m0/s1.
What are the key properties of [3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 358.38 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 66548687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).